(3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C13H18Cl2N2O2S — CID 120665823

IUPAC(3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1Cl.Cl
InChIInChI=1S/C13H17ClN2O2S.ClH/c1-9-2-3-12(4-13(9)14)19(17,18)16-7-10-5-15-6-11(10)8-16;/h2-4,10-11,15H,5-8H2,1H3;1H/t10-,11+;
InChIKeyFQOMJBWBJMXZLP-NJJJQDLFSA-N
MW337.27 g/mol
LogP1.91
Rot. Bonds2

About (3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120665823) has the molecular formula C13H18Cl2N2O2S and a molecular weight of 337.27 g/mol. Its IUPAC name is (3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120665823
Molecular FormulaC13H18Cl2N2O2S
Molecular Weight337.27 g/mol
Exact Mass336.05
IUPAC Name(3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1Cl.Cl
InChIInChI=1S/C13H17ClN2O2S.ClH/c1-9-2-3-12(4-13(9)14)19(17,18)16-7-10-5-15-6-11(10)8-16;/h2-4,10-11,15H,5-8H2,1H3;1H/t10-,11+;
InChIKeyFQOMJBWBJMXZLP-NJJJQDLFSA-N
XLogP1.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Related Compounds

2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
1-(3-chloro-4-methylphenyl)sulfonyl-3-(4-chlorophenyl)sulfonylazetidine
CID 90595182
5-(4-chloro-3-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210657
5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213569
(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
1-(3-chloro-4-methylphenyl)sulfonyl-4-cyclopropylidenepiperidine
CID 121187216
5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210665
(3aS,6aR)-5-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665697
5-(2-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212787
(3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665189
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
(3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120714104

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120665823) is (3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1Cl.Cl.
What is the InChIKey of (3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is FQOMJBWBJMXZLP-NJJJQDLFSA-N. The full InChI is InChI=1S/C13H17ClN2O2S.ClH/c1-9-2-3-12(4-13(9)14)19(17,18)16-7-10-5-15-6-11(10)8-16;/h2-4,10-11,15H,5-8H2,1H3;1H/t10-,11+;.
What are the key properties of (3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 337.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120665823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).