4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide

C16H22N2O3S — CID 40882510

IUPAC4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C16H22N2O3S/c17-16(19)13-7-9-14(10-8-13)22(20,21)18-11-3-5-12-4-1-2-6-15(12)18/h7-10,12,15H,1-6,11H2,(H2,17,19)/t12-,15+/m1/s1
InChIKeyVLAPPWUVDNEMMR-DOMZBBRYSA-N
MW322.43 g/mol
LogP2.13
Rot. Bonds3

About 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide

4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide (PubChem CID 40882510) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide.

Molecular Properties

Compound Name4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide
PubChem CID40882510
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C16H22N2O3S/c17-16(19)13-7-9-14(10-8-13)22(20,21)18-11-3-5-12-4-1-2-6-15(12)18/h7-10,12,15H,1-6,11H2,(H2,17,19)/t12-,15+/m1/s1
InChIKeyVLAPPWUVDNEMMR-DOMZBBRYSA-N
XLogP2.13
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide with MolForge

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Related Compounds

(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
N-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926480
N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926481
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)phenyl]methanamine
CID 65319523
4-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzamide
CID 42938535
(2S)-1-(4-chlorophenyl)sulfonyl-2-cyclopropylpiperidine
CID 70332287
(4aS,8aS)-1-(3,4-dimethoxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926545
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-chloroaniline
CID 115329759
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 115329975
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide
CID 65320771
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
CID 43589644

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide?
The IUPAC name of 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide (CID 40882510) is 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide.
What is the SMILES notation for 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide?
The canonical SMILES for 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide is NC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide?
The InChIKey is VLAPPWUVDNEMMR-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c17-16(19)13-7-9-14(10-8-13)22(20,21)18-11-3-5-12-4-1-2-6-15(12)18/h7-10,12,15H,1-6,11H2,(H2,17,19)/t12-,15+/m1/s1.
What are the key properties of 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide?
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide has a molecular weight of 322.43 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide is sourced from PubChem (CID 40882510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).