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

C13H17Cl2FN2O2S — CID 120665189

IUPAC(3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1cc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c(Cl)cc1F.Cl
InChIInChI=1S/C13H16ClFN2O2S.ClH/c1-8-2-13(11(14)3-12(8)15)20(18,19)17-6-9-4-16-5-10(9)7-17;/h2-3,9-10,16H,4-7H2,1H3;1H/t9-,10+;
InChIKeyMYDIQEPCFGJDBG-JMVWIVNTSA-N
MW355.26 g/mol
LogP2.05
Rot. Bonds2

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

(3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120665189) has the molecular formula C13H17Cl2FN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120665189
Molecular FormulaC13H17Cl2FN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.04
IUPAC Name(3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1cc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c(Cl)cc1F.Cl
InChIInChI=1S/C13H16ClFN2O2S.ClH/c1-8-2-13(11(14)3-12(8)15)20(18,19)17-6-9-4-16-5-10(9)7-17;/h2-3,9-10,16H,4-7H2,1H3;1H/t9-,10+;
InChIKeyMYDIQEPCFGJDBG-JMVWIVNTSA-N
XLogP2.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-(2-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212787
(3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714023
N-(azetidin-3-yl)-2-chloro-4-fluoro-5-methylbenzenesulfonamide
CID 122150384
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971913
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977593
N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride
CID 120665641
(3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665823
(3aS,6aR)-5-(3-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665542
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978143
5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 103089094
(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
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984302

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (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) is (3aS,6aR)-5-(2-chloro-4-fluoro-5-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-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cc1cc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c(Cl)cc1F.Cl.
What is the InChIKey of (3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is MYDIQEPCFGJDBG-JMVWIVNTSA-N. The full InChI is InChI=1S/C13H16ClFN2O2S.ClH/c1-8-2-13(11(14)3-12(8)15)20(18,19)17-6-9-4-16-5-10(9)7-17;/h2-3,9-10,16H,4-7H2,1H3;1H/t9-,10+;.
What are the key properties of (3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 355.26 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120665189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).