(3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride

C22H29ClN2O3S — CID 171711507

IUPAC(3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(CCS(=O)(=O)c4ccccc4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C22H28N2O3S.ClH/c1-23-14-18-15-24(12-13-28(25,26)20-6-4-3-5-7-20)16-21(18)22(23)17-8-10-19(27-2)11-9-17;/h3-11,18,21-22H,12-16H2,1-2H3;1H/t18-,21+,22+;/m0./s1
InChIKeyFQGMFDNKAHUSMH-ZONMGXSLSA-N
MW437.01 g/mol
LogP3.13
Rot. Bonds6

About (3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride

(3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 171711507) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID171711507
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Name(3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(CCS(=O)(=O)c4ccccc4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C22H28N2O3S.ClH/c1-23-14-18-15-24(12-13-28(25,26)20-6-4-3-5-7-20)16-21(18)22(23)17-8-10-19(27-2)11-9-17;/h3-11,18,21-22H,12-16H2,1-2H3;1H/t18-,21+,22+;/m0./s1
InChIKeyFQGMFDNKAHUSMH-ZONMGXSLSA-N
XLogP3.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride (CID 171711507) is (3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride is COc1ccc([C@@H]2[C@@H]3CN(CCS(=O)(=O)c4ccccc4)C[C@@H]3CN2C)cc1.Cl.
What is the InChIKey of (3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is FQGMFDNKAHUSMH-ZONMGXSLSA-N. The full InChI is InChI=1S/C22H28N2O3S.ClH/c1-23-14-18-15-24(12-13-28(25,26)20-6-4-3-5-7-20)16-21(18)22(23)17-8-10-19(27-2)11-9-17;/h3-11,18,21-22H,12-16H2,1-2H3;1H/t18-,21+,22+;/m0./s1.
What are the key properties of (3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
(3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 437.01 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 171711507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).