(3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol

C14H18ClNO3S — CID 139020959

IUPAC(3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CC[C@@H]2CC[C@@H](O)[C@@H]21
InChIInChI=1S/C14H18ClNO3S/c1-9-2-4-11(15)8-13(9)20(18,19)16-7-6-10-3-5-12(17)14(10)16/h2,4,8,10,12,14,17H,3,5-7H2,1H3/t10-,12+,14+/m0/s1
InChIKeyYHRZWIJRPGYDRO-ZKYQVNSYSA-N
MW315.82 g/mol
LogP2.18
Rot. Bonds2

About (3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol

(3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol (PubChem CID 139020959) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol
PubChem CID139020959
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name(3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CC[C@@H]2CC[C@@H](O)[C@@H]21
InChIInChI=1S/C14H18ClNO3S/c1-9-2-4-11(15)8-13(9)20(18,19)16-7-6-10-3-5-12(17)14(10)16/h2,4,8,10,12,14,17H,3,5-7H2,1H3/t10-,12+,14+/m0/s1
InChIKeyYHRZWIJRPGYDRO-ZKYQVNSYSA-N
XLogP2.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol?
The IUPAC name of (3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol (CID 139020959) is (3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol.
What is the SMILES notation for (3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol?
The canonical SMILES for (3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol is Cc1ccc(Cl)cc1S(=O)(=O)N1CC[C@@H]2CC[C@@H](O)[C@@H]21.
What is the InChIKey of (3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol?
The InChIKey is YHRZWIJRPGYDRO-ZKYQVNSYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-9-2-4-11(15)8-13(9)20(18,19)16-7-6-10-3-5-12(17)14(10)16/h2,4,8,10,12,14,17H,3,5-7H2,1H3/t10-,12+,14+/m0/s1.
What are the key properties of (3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol?
(3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol has a molecular weight of 315.82 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-(5-chloro-2-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-ol is sourced from PubChem (CID 139020959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).