3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid

C12H16N2O6S2 — CID 167761085

IUPAC3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid
SMILESCN1C(CNS(=O)(=O)c2cccc(C(=O)O)c2)CCS1(=O)=O
InChIInChI=1S/C12H16N2O6S2/c1-14-10(5-6-21(14,17)18)8-13-22(19,20)11-4-2-3-9(7-11)12(15)16/h2-4,7,10,13H,5-6,8H2,1H3,(H,15,16)
InChIKeyRCMXLVAERUMXDN-UHFFFAOYSA-N
MW348.40 g/mol
LogP-0.30
Rot. Bonds5

About 3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid

3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid (PubChem CID 167761085) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid
PubChem CID167761085
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC Name3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid
SMILESCN1C(CNS(=O)(=O)c2cccc(C(=O)O)c2)CCS1(=O)=O
InChIInChI=1S/C12H16N2O6S2/c1-14-10(5-6-21(14,17)18)8-13-22(19,20)11-4-2-3-9(7-11)12(15)16/h2-4,7,10,13H,5-6,8H2,1H3,(H,15,16)
InChIKeyRCMXLVAERUMXDN-UHFFFAOYSA-N
XLogP-0.30
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-N-[(1-phenylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 90619999
3-(propylsulfamoyl)benzoic acid
CID 2442822
3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390643
N-(cyclopropylmethyl)-3-(3-methyl-4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 126817604
N-(cyclopropylmethyl)-3-[4-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119563230
3-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887449
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65034105
3-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-N-[2-(methylamino)ethyl]benzamide
CID 74243722
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
3-(cyclopropylmethylsulfamoyl)-N-(1,1-diphenylethyl)benzamide
CID 56523768
3-(4-methylpiperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 46652326
3-(4-aminopiperidine-1-carbonyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 119376148

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid (CID 167761085) is 3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid is CN1C(CNS(=O)(=O)c2cccc(C(=O)O)c2)CCS1(=O)=O.
What is the InChIKey of 3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid?
The InChIKey is RCMXLVAERUMXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-14-10(5-6-21(14,17)18)8-13-22(19,20)11-4-2-3-9(7-11)12(15)16/h2-4,7,10,13H,5-6,8H2,1H3,(H,15,16).
What are the key properties of 3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid?
3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid has a molecular weight of 348.40 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 167761085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).