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

C13H18BrClN2O2S — CID 120665278

IUPAC(3aS,6aR)-5-(2-bromo-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1ccc(Br)c(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c1.Cl
InChIInChI=1S/C13H17BrN2O2S.ClH/c1-9-2-3-12(14)13(4-9)19(17,18)16-7-10-5-15-6-11(10)8-16;/h2-4,10-11,15H,5-8H2,1H3;1H/t10-,11+;
InChIKeyWSBQSNRIXFXWJG-NJJJQDLFSA-N
MW381.72 g/mol
LogP2.02
Rot. Bonds2

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

(3aS,6aR)-5-(2-bromo-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120665278) has the molecular formula C13H18BrClN2O2S and a molecular weight of 381.72 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-bromo-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-bromo-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120665278
Molecular FormulaC13H18BrClN2O2S
Molecular Weight381.72 g/mol
Exact Mass380.00
IUPAC Name(3aS,6aR)-5-(2-bromo-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1ccc(Br)c(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c1.Cl
InChIInChI=1S/C13H17BrN2O2S.ClH/c1-9-2-3-12(14)13(4-9)19(17,18)16-7-10-5-15-6-11(10)8-16;/h2-4,10-11,15H,5-8H2,1H3;1H/t10-,11+;
InChIKeyWSBQSNRIXFXWJG-NJJJQDLFSA-N
XLogP2.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.72
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-bromo-5-methylbenzenesulfonamide
CID 91647304
5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213569
(3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665338
5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210855
(3aS,6aR)-5-(3-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665542
(3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714103
(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665530
5-(4-bromophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211809
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2-bromo-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-bromo-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120665278) is (3aS,6aR)-5-(2-bromo-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-bromo-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-bromo-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cc1ccc(Br)c(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c1.Cl.
What is the InChIKey of (3aS,6aR)-5-(2-bromo-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is WSBQSNRIXFXWJG-NJJJQDLFSA-N. The full InChI is InChI=1S/C13H17BrN2O2S.ClH/c1-9-2-3-12(14)13(4-9)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-(2-bromo-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aS,6aR)-5-(2-bromo-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 381.72 g/mol, XLogP of 2.02, 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-bromo-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120665278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).