(4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide

C17H24N2O3S — CID 27055457

IUPAC(4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N2CCC[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C17H24N2O3S/c1-13-8-10-15(11-9-13)23(21,22)18-17(20)19-12-4-6-14-5-2-3-7-16(14)19/h8-11,14,16H,2-7,12H2,1H3,(H,18,20)/t14-,16+/m0/s1
InChIKeyHRVBWCSOBNQDLR-GOEBONIOSA-N
MW336.46 g/mol
LogP3.05
Rot. Bonds2

About (4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide

(4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide (PubChem CID 27055457) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
PubChem CID27055457
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N2CCC[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C17H24N2O3S/c1-13-8-10-15(11-9-13)23(21,22)18-17(20)19-12-4-6-14-5-2-3-7-16(14)19/h8-11,14,16H,2-7,12H2,1H3,(H,18,20)/t14-,16+/m0/s1
InChIKeyHRVBWCSOBNQDLR-GOEBONIOSA-N
XLogP3.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide with MolForge

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Related Compounds

N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43835525
2-methyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 3434753
N-(4-methylphenyl)sulfonyl-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 110874698
(2S)-1-acetyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 71475860
2-cyclopentyl-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 71939005
4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-N-methoxybenzenesulfonamide
CID 97195759
(4aS,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657632
4,4-dimethyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110749471
(4aR,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657629
4-methoxy-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110748344
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
4-N-methyl-1-N-(4-methylphenyl)sulfonylpiperidine-1,4-dicarboxamide
CID 110350771

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The IUPAC name of (4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide (CID 27055457) is (4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for (4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The canonical SMILES for (4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)N2CCC[C@@H]3CCCC[C@H]32)cc1.
What is the InChIKey of (4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The InChIKey is HRVBWCSOBNQDLR-GOEBONIOSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-13-8-10-15(11-9-13)23(21,22)18-17(20)19-12-4-6-14-5-2-3-7-16(14)19/h8-11,14,16H,2-7,12H2,1H3,(H,18,20)/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
(4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 27055457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).