2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C14H18ClNO3S — CID 110867911

IUPAC2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCOc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-19-14-6-5-12(7-13(14)15)20(17,18)16-8-10-3-2-4-11(10)9-16/h5-7,10-11H,2-4,8-9H2,1H3
InChIKeyIIRRIHZESXYDHQ-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.77
Rot. Bonds3

About 2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 110867911) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID110867911
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCOc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-19-14-6-5-12(7-13(14)15)20(17,18)16-8-10-3-2-4-11(10)9-16/h5-7,10-11H,2-4,8-9H2,1H3
InChIKeyIIRRIHZESXYDHQ-UHFFFAOYSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline
CID 115558795
2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576375
2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 134367202
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721471
2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265422
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 7368559
N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458559
4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
CID 1254760
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
CID 134161100
(1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155919232

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 110867911) is 2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is COc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is IIRRIHZESXYDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-19-14-6-5-12(7-13(14)15)20(17,18)16-8-10-3-2-4-11(10)9-16/h5-7,10-11H,2-4,8-9H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 315.82 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 110867911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).