2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C14H18ClNO2S — CID 110867919

IUPAC2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(Cc1ccccc1Cl)N1CC2CCCC2C1
InChIInChI=1S/C14H18ClNO2S/c15-14-7-2-1-4-13(14)10-19(17,18)16-8-11-5-3-6-12(11)9-16/h1-2,4,7,11-12H,3,5-6,8-10H2
InChIKeyHPDKLPZQXBJOOO-UHFFFAOYSA-N
MW299.82 g/mol
LogP2.90
Rot. Bonds3

About 2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 110867919) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID110867919
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(Cc1ccccc1Cl)N1CC2CCCC2C1
InChIInChI=1S/C14H18ClNO2S/c15-14-7-2-1-4-13(14)10-19(17,18)16-8-11-5-3-6-12(11)9-16/h1-2,4,7,11-12H,3,5-6,8-10H2
InChIKeyHPDKLPZQXBJOOO-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 98137737
3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 46967572
1-[(2-chlorophenyl)methylsulfonyl]-3,5-dimethylpiperidine
CID 17257572
1-[(2-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine
CID 110749811
1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-amine
CID 119959043
1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane
CID 131702233
1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine
CID 72717812
1-[(2-chlorophenyl)methylsulfonyl]-3-(4-chlorophenyl)sulfonylazetidine
CID 90595184
1-[(2-chlorophenyl)methylsulfonyl]-4-pyrrol-1-ylpiperidine
CID 110721356
1-[(2-chlorophenyl)methylsulfonyl]-N,N-dimethylpiperidin-4-amine
CID 110868589
1-[(2-chlorophenyl)methylsulfonyl]-4,4-dimethylpiperidine
CID 110738679
(2S)-1,4-bis[(2-chlorophenyl)methylsulfonyl]-2-methylpiperazine
CID 41301352

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 110867919) is 2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is O=S(=O)(Cc1ccccc1Cl)N1CC2CCCC2C1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is HPDKLPZQXBJOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c15-14-7-2-1-4-13(14)10-19(17,18)16-8-11-5-3-6-12(11)9-16/h1-2,4,7,11-12H,3,5-6,8-10H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 299.82 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 110867919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).