4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid

C11H16N2O4S2 — CID 102931570

IUPAC4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
SMILESCSCCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H16N2O4S2/c1-13(5-6-18-2)19(16,17)10-7-8(12)3-4-9(10)11(14)15/h3-4,7H,5-6,12H2,1-2H3,(H,14,15)
InChIKeyCMPYFPNUXWTDFG-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.95
Rot. Bonds6

About 4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid

4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid (PubChem CID 102931570) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
PubChem CID102931570
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
SMILESCSCCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C11H16N2O4S2/c1-13(5-6-18-2)19(16,17)10-7-8(12)3-4-9(10)11(14)15/h3-4,7H,5-6,12H2,1-2H3,(H,14,15)
InChIKeyCMPYFPNUXWTDFG-UHFFFAOYSA-N
XLogP0.95
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.95
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-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 102930878
4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 102931253
4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102931062
4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 102931220
4-amino-N,2-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656554
4-amino-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930931
2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985507
4-amino-2-cyano-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656535
2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985502
4-amino-2-[furan-2-ylmethyl(methyl)sulfamoyl]benzoic acid
CID 102930942
4-amino-2-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
CID 102930944
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid (CID 102931570) is 4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid is CSCCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The InChIKey is CMPYFPNUXWTDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-13(5-6-18-2)19(16,17)10-7-8(12)3-4-9(10)11(14)15/h3-4,7H,5-6,12H2,1-2H3,(H,14,15).
What are the key properties of 4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid has a molecular weight of 304.39 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 102931570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).