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

C14H18ClNO2S — CID 110867913

IUPAC2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1Cl
InChIInChI=1S/C14H18ClNO2S/c1-10-5-6-13(7-14(10)15)19(17,18)16-8-11-3-2-4-12(11)9-16/h5-7,11-12H,2-4,8-9H2,1H3
InChIKeySJHWQIRFEGRNKT-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.07
Rot. Bonds2

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

2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 110867913) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID110867913
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1Cl
InChIInChI=1S/C14H18ClNO2S/c1-10-5-6-13(7-14(10)15)19(17,18)16-8-11-3-2-4-12(11)9-16/h5-7,11-12H,2-4,8-9H2,1H3
InChIKeySJHWQIRFEGRNKT-UHFFFAOYSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665823
2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 134367202
2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
1-(3-chloro-4-methylphenyl)sulfonyl-3-(4-chlorophenyl)sulfonylazetidine
CID 90595182
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
1-(3-chloro-4-methylphenyl)sulfonyl-4-cyclopropylidenepiperidine
CID 121187216
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine
CID 129357025
1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3831126
4-(benzenesulfonyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine
CID 90589474
N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 45217946
N-[1-(3-chloro-4-methylphenyl)sulfonylazetidin-3-yl]pyrimidin-2-amine
CID 121187637

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 110867913) is 2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Cc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is SJHWQIRFEGRNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-10-5-6-13(7-14(10)15)19(17,18)16-8-11-3-2-4-12(11)9-16/h5-7,11-12H,2-4,8-9H2,1H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 299.82 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 110867913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).