1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one

C17H24N2O4S — CID 120656682

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CC(C)C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C17H24N2O4S/c1-12(17(20)19-9-13-7-18-8-14(13)10-19)11-24(21,22)16-5-3-15(23-2)4-6-16/h3-6,12-14,18H,7-11H2,1-2H3/t12?,13-,14+
InChIKeyMMJBBAFLRNGFEK-AGUYFDCRSA-N
MW352.46 g/mol
LogP0.78
Rot. Bonds5

About 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one (PubChem CID 120656682) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
PubChem CID120656682
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CC(C)C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C17H24N2O4S/c1-12(17(20)19-9-13-7-18-8-14(13)10-19)11-24(21,22)16-5-3-15(23-2)4-6-16/h3-6,12-14,18H,7-11H2,1-2H3/t12?,13-,14+
InChIKeyMMJBBAFLRNGFEK-AGUYFDCRSA-N
XLogP0.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
CID 124589413
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride
CID 119622483
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methoxyphenyl)ethanone
CID 66213547
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
N-[4-[[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide
CID 120657511
3-(4-methoxyphenyl)sulfonyl-2-methyl-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119510894
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenoxy)propan-1-one;hydrochloride
CID 120655634
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 120658666
(2R)-2-[[3-(4-methoxyphenyl)sulfonyl-2-methylpropanoyl]amino]propanoic acid
CID 119370188
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide;hydrochloride
CID 120887429
N-(2-amino-1-cyclopropylethyl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide
CID 119613885
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 120656919

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one (CID 120656682) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one is COc1ccc(S(=O)(=O)CC(C)C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one?
The InChIKey is MMJBBAFLRNGFEK-AGUYFDCRSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-12(17(20)19-9-13-7-18-8-14(13)10-19)11-24(21,22)16-5-3-15(23-2)4-6-16/h3-6,12-14,18H,7-11H2,1-2H3/t12?,13-,14+.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one has a molecular weight of 352.46 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one is sourced from PubChem (CID 120656682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).