(4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide

C17H32N2O2S — CID 100901387

IUPAC(4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide
SMILESCN(C1CCCCCC1)S(=O)(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H32N2O2S/c1-18(16-11-4-2-3-5-12-16)22(20,21)19-14-8-10-15-9-6-7-13-17(15)19/h15-17H,2-14H2,1H3/t15-,17+/m0/s1
InChIKeyZGUZRCVNFBUXKZ-DOTOQJQBSA-N
MW328.52 g/mol
LogP3.54
Rot. Bonds3

About (4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide

(4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide (PubChem CID 100901387) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is (4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide.

Molecular Properties

Compound Name(4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide
PubChem CID100901387
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Name(4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide
SMILESCN(C1CCCCCC1)S(=O)(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H32N2O2S/c1-18(16-11-4-2-3-5-12-16)22(20,21)19-14-8-10-15-9-6-7-13-17(15)19/h15-17H,2-14H2,1H3/t15-,17+/m0/s1
InChIKeyZGUZRCVNFBUXKZ-DOTOQJQBSA-N
XLogP3.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-2-cyclopentyl-N-methylpyrrolidine-1-sulfonamide
CID 71889779
N-cyclohexyl-N-methyl-2-(2-oxocyclohexyl)pyrrolidine-1-sulfonamide
CID 127864106
N-cyclohexyl-N,2-dimethylpiperidine-1-sulfonamide
CID 128926642
N-cyclohexyl-2-(hydroxymethyl)-N-methylpyrrolidine-1-sulfonamide
CID 61408756
(2S)-1-[cyclohexyl(methyl)sulfamoyl]pyrrolidine-2-carboxamide
CID 100633794
methyl 1-[cyclohexyl(methyl)sulfamoyl]pyrrolidine-2-carboxylate
CID 43423586
2-cyclobutyl-1-ethylsulfonylpyrrolidine
CID 110871924
(4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide
CID 102726076
2-(aminomethyl)-N-cyclohexyl-N-methylpiperidine-1-sulfonamide;hydrochloride
CID 119969104
(4aR,8aR)-1-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102728877
2-cyclohexyl-1-propylsulfonylpyrrolidine
CID 61384313
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide?
The IUPAC name of (4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide (CID 100901387) is (4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide.
What is the SMILES notation for (4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide?
The canonical SMILES for (4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide is CN(C1CCCCCC1)S(=O)(=O)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of (4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide?
The InChIKey is ZGUZRCVNFBUXKZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-18(16-11-4-2-3-5-12-16)22(20,21)19-14-8-10-15-9-6-7-13-17(15)19/h15-17H,2-14H2,1H3/t15-,17+/m0/s1.
What are the key properties of (4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide?
(4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide has a molecular weight of 328.52 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide is sourced from PubChem (CID 100901387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).