4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid

C13H14N2O4S2 — CID 102930944

IUPAC4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
SMILESCN(Cc1ccsc1)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H14N2O4S2/c1-15(7-9-4-5-20-8-9)21(18,19)12-6-10(14)2-3-11(12)13(16)17/h2-6,8H,7,14H2,1H3,(H,16,17)
InChIKeyZWURKURFNYQBAU-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.85
Rot. Bonds5

About 4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid

4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid (PubChem CID 102930944) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
PubChem CID102930944
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
SMILESCN(Cc1ccsc1)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H14N2O4S2/c1-15(7-9-4-5-20-8-9)21(18,19)12-6-10(14)2-3-11(12)13(16)17/h2-6,8H,7,14H2,1H3,(H,16,17)
InChIKeyZWURKURFNYQBAU-UHFFFAOYSA-N
XLogP1.85
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43527986
4-amino-2-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 102930878
4-fluoro-3-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
CID 43396637
4-amino-2-[furan-2-ylmethyl(methyl)sulfamoyl]benzoic acid
CID 102930942
3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
CID 43528174
4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 102931253
4-amino-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930931
4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102931062
4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 102931570
2-hydroxy-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 81241113
4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 102931220
5-amino-2-[methyl-(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 63116613

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid (CID 102930944) is 4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid is CN(Cc1ccsc1)S(=O)(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid?
The InChIKey is ZWURKURFNYQBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-15(7-9-4-5-20-8-9)21(18,19)12-6-10(14)2-3-11(12)13(16)17/h2-6,8H,7,14H2,1H3,(H,16,17).
What are the key properties of 4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid?
4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 102930944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).