3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone

C22H31ClN2O3S — CID 11619039

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCCC3CCCCC32)C1
InChIInChI=1S/C22H31ClN2O3S/c1-16-19(23)10-4-12-21(16)29(27,28)24-13-5-9-18(15-24)22(26)25-14-6-8-17-7-2-3-11-20(17)25/h4,10,12,17-18,20H,2-3,5-9,11,13-15H2,1H3/t17?,18-,20?/m0/s1
InChIKeyAHXMVKYKVRBJSO-FDYSRKEFSA-N
MW439.02 g/mol
LogP4.23
Rot. Bonds3

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 11619039) has the molecular formula C22H31ClN2O3S and a molecular weight of 439.02 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID11619039
Molecular FormulaC22H31ClN2O3S
Molecular Weight439.02 g/mol
Exact Mass438.17
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCCC3CCCCC32)C1
InChIInChI=1S/C22H31ClN2O3S/c1-16-19(23)10-4-12-21(16)29(27,28)24-13-5-9-18(15-24)22(26)25-14-6-8-17-7-2-3-11-20(17)25/h4,10,12,17-18,20H,2-3,5-9,11,13-15H2,1H3/t17?,18-,20?/m0/s1
InChIKeyAHXMVKYKVRBJSO-FDYSRKEFSA-N
XLogP4.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.02
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide
CID 58656350
1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-hydroxycyclohexyl)piperidine-3-carboxamide
CID 69263233
[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 55905635
1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 58702041
1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 58702028
(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678233
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354839
1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 58702098
N-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-hydroxycyclohexane-1-carboxamide
CID 68872036
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47063019
[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone
CID 126819210
1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid
CID 69168763

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone (CID 11619039) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone is Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCCC3CCCCC32)C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is AHXMVKYKVRBJSO-FDYSRKEFSA-N. The full InChI is InChI=1S/C22H31ClN2O3S/c1-16-19(23)10-4-12-21(16)29(27,28)24-13-5-9-18(15-24)22(26)25-14-6-8-17-7-2-3-11-20(17)25/h4,10,12,17-18,20H,2-3,5-9,11,13-15H2,1H3/t17?,18-,20?/m0/s1.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 439.02 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 11619039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).