1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone

C20H25ClN2O3S — CID 58702098

IUPAC1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2ccccc2Cl)C1)N1CC2CC=CCC2C1
InChIInChI=1S/C20H25ClN2O3S/c21-18-9-3-4-10-19(18)27(25,26)23-11-5-8-17(14-23)20(24)22-12-15-6-1-2-7-16(15)13-22/h1-4,9-10,15-17H,5-8,11-14H2/t15?,16?,17-/m0/s1
InChIKeyDYCKYTYQSLQEHH-JCYILVPMSA-N
MW408.95 g/mol
LogP3.17
Rot. Bonds3

About 1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone

1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 58702098) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID58702098
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2ccccc2Cl)C1)N1CC2CC=CCC2C1
InChIInChI=1S/C20H25ClN2O3S/c21-18-9-3-4-10-19(18)27(25,26)23-11-5-8-17(14-23)20(24)22-12-15-6-1-2-7-16(15)13-22/h1-4,9-10,15-17H,5-8,11-14H2/t15?,16?,17-/m0/s1
InChIKeyDYCKYTYQSLQEHH-JCYILVPMSA-N
XLogP3.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110799419
(3-chlorophenyl)-[(3R)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 26327318
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
1-(2-chlorophenyl)sulfonylpiperidin-3-amine
CID 43123365
1-(2-chlorophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959822
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
1-(2-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1-adamantyl)piperidine-3-carboxamide
CID 58702073
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
[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119969009
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
3-(chloromethyl)-1-(2-chlorophenyl)sulfonylpyrrolidine
CID 63400465
[(3R)-1-naphthalen-2-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 124504662

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of 1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone (CID 58702098) is 1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for 1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for 1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone is O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2Cl)C1)N1CC2CC=CCC2C1.
What is the InChIKey of 1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is DYCKYTYQSLQEHH-JCYILVPMSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c21-18-9-3-4-10-19(18)27(25,26)23-11-5-8-17(14-23)20(24)22-12-15-6-1-2-7-16(15)13-22/h1-4,9-10,15-17H,5-8,11-14H2/t15?,16?,17-/m0/s1.
What are the key properties of 1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone?
1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 408.95 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,7,7a-hexahydroisoindol-2-yl-[(3S)-1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 58702098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).