[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride

C16H24ClN3O3S2 — CID 120655530

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)N2C[C@H]3CNC[C@H]3C2)s1.Cl
InChIInChI=1S/C16H23N3O3S2.ClH/c1-11-4-5-15(23-11)24(21,22)19-6-2-3-14(19)16(20)18-9-12-7-17-8-13(12)10-18;/h4-5,12-14,17H,2-3,6-10H2,1H3;1H/t12-,13+,14?;
InChIKeyHIMOUMUEQKLNAV-LIWIJTDLSA-N
MW405.97 g/mol
LogP1.31
Rot. Bonds3

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride (PubChem CID 120655530) has the molecular formula C16H24ClN3O3S2 and a molecular weight of 405.97 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
PubChem CID120655530
Molecular FormulaC16H24ClN3O3S2
Molecular Weight405.97 g/mol
Exact Mass405.09
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)N2C[C@H]3CNC[C@H]3C2)s1.Cl
InChIInChI=1S/C16H23N3O3S2.ClH/c1-11-4-5-15(23-11)24(21,22)19-6-2-3-14(19)16(20)18-9-12-7-17-8-13(12)10-18;/h4-5,12-14,17H,2-3,6-10H2,1H3;1H/t12-,13+,14?;
InChIKeyHIMOUMUEQKLNAV-LIWIJTDLSA-N
XLogP1.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride with MolForge

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Related Compounds

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1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carbonitrile
CID 49062573
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 120943095
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 119647161
N-cyclohexyl-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 42943806
[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 43043075
1-(5-methylthiophen-2-yl)sulfonyl-N-pyrrolidin-3-ylpiperidine-3-carboxamide;hydrochloride
CID 119454013
1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119418448
3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 132970865
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
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(2R)-N-(5-bromo-2-oxo-1H-pyridin-3-yl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 95678965

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride (CID 120655530) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N2C[C@H]3CNC[C@H]3C2)s1.Cl.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride?
The InChIKey is HIMOUMUEQKLNAV-LIWIJTDLSA-N. The full InChI is InChI=1S/C16H23N3O3S2.ClH/c1-11-4-5-15(23-11)24(21,22)19-6-2-3-14(19)16(20)18-9-12-7-17-8-13(12)10-18;/h4-5,12-14,17H,2-3,6-10H2,1H3;1H/t12-,13+,14?;.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride has a molecular weight of 405.97 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 120655530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).