(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C14H17N3O5S — CID 141411999

IUPAC(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)O)C[C@H]3C2)cc1
InChIInChI=1S/C14H17N3O5S/c15-23(21,22)12-3-1-9(2-4-12)13(18)16-5-10-7-17(14(19)20)8-11(10)6-16/h1-4,10-11H,5-8H2,(H,19,20)(H2,15,21,22)/t10-,11+
InChIKeyXTRYIDCCOSWXDK-PHIMTYICSA-N
MW339.37 g/mol
LogP0.02
Rot. Bonds2

About (3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 141411999) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is (3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID141411999
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)O)C[C@H]3C2)cc1
InChIInChI=1S/C14H17N3O5S/c15-23(21,22)12-3-1-9(2-4-12)13(18)16-5-10-7-17(14(19)20)8-11(10)6-16/h1-4,10-11H,5-8H2,(H,19,20)(H2,15,21,22)/t10-,11+
InChIKeyXTRYIDCCOSWXDK-PHIMTYICSA-N
XLogP0.02
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72917762
(3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 142744490
4-(4-benzoylpiperazine-1-carbonyl)benzenesulfonamide
CID 146048142
4-(3-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 112698154
3-[1-(4-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 90649672
4-[(5aS,8aR)-2-tert-butyl-4,5,5a,6,8,8a-hexahydropyrrolo[3,4-g]indazole-7-carbonyl]benzenesulfonamide
CID 92552778
4-[2-[3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 123361103
4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
CID 123186570
4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide
CID 136581329
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
CID 126506453
4-[(3aS,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
CID 118394119
4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide
CID 70722110

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 141411999) is (3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)O)C[C@H]3C2)cc1.
What is the InChIKey of (3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is XTRYIDCCOSWXDK-PHIMTYICSA-N. The full InChI is InChI=1S/C14H17N3O5S/c15-23(21,22)12-3-1-9(2-4-12)13(18)16-5-10-7-17(14(19)20)8-11(10)6-16/h1-4,10-11H,5-8H2,(H,19,20)(H2,15,21,22)/t10-,11+.
What are the key properties of (3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 141411999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).