3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid

C18H16N2O6S2 — CID 22766967

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)cc(N2C(=O)CCC2=O)c1S
InChIInChI=1S/C18H16N2O6S2/c1-19(12-5-3-2-4-6-12)28(25,26)14-10-11(18(23)24)9-13(17(14)27)20-15(21)7-8-16(20)22/h2-6,9-10,27H,7-8H2,1H3,(H,23,24)
InChIKeyDVCVMJGMEATPAG-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.15
Rot. Bonds5

About 3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid

3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid (PubChem CID 22766967) has the molecular formula C18H16N2O6S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid
PubChem CID22766967
Molecular FormulaC18H16N2O6S2
Molecular Weight420.47 g/mol
Exact Mass420.04
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)cc(N2C(=O)CCC2=O)c1S
InChIInChI=1S/C18H16N2O6S2/c1-19(12-5-3-2-4-6-12)28(25,26)14-10-11(18(23)24)9-13(17(14)27)20-15(21)7-8-16(20)22/h2-6,9-10,27H,7-8H2,1H3,(H,23,24)
InChIKeyDVCVMJGMEATPAG-UHFFFAOYSA-N
XLogP2.15
TPSA112.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
4-[(4-hydroxyphenyl)-methylsulfamoyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 166194923
5-methyl-2-[methyl(phenyl)sulfamoyl]benzoic acid
CID 13394534
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 16603036
4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
CID 39137440
5-amino-N-methyl-2-(4-methylpiperazin-1-yl)-N-phenylbenzenesulfonamide
CID 121356164
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
3-(2,5-dioxopyrrolidin-1-yl)-4-fluorobenzoic acid
CID 60828364
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid
CID 63743437
4-chloro-3-[(4-hydroxyphenyl)-methylsulfamoyl]-5-methylbenzoic acid
CID 86807747
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
N-tert-butyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4963740

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid (CID 22766967) is 3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid is CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)cc(N2C(=O)CCC2=O)c1S.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid?
The InChIKey is DVCVMJGMEATPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S2/c1-19(12-5-3-2-4-6-12)28(25,26)14-10-11(18(23)24)9-13(17(14)27)20-15(21)7-8-16(20)22/h2-6,9-10,27H,7-8H2,1H3,(H,23,24).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid?
3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid has a molecular weight of 420.47 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-5-[methyl(phenyl)sulfamoyl]-4-sulfanylbenzoic acid is sourced from PubChem (CID 22766967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).