N-[4-({[5-(Dimethylamino)-1-naphthyl]sulfonylamino)butyl]-1-adamantanecarboxamide | C27H37N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7J8R
FormulaC27H37N3O3S
IUPAC InChI Key
RCSLIFYNVZXHOC-PHWDIDRRSA-N
IUPAC InChI
InChI=1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/t19-,20+,21-,27-
IUPAC Name
N-[4-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]butyl]adamantane-1-carboxamide
Common NameN-[4-({[5-(Dimethylamino)-1-naphthyl]sulfonylamino)butyl]-1-adamantanecarboxamide
Canonical SMILES (Daylight)
CN(c1c2c(ccc1)c(S(=O)(=O)NCCCCNC(=O)[C@@]13C[C@H]4C[C@@H](C1)C[C@H](C4)C3)ccc2)C
Number of atoms71
Net Charge0
Forcefieldmultiple
Molecule ID313476
ChemSpider ID21542347
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Data

Current Processing StateCompleted
Total Processing Time0:02:02 (hh:mm:ss)

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