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

C13H20N2O4S — CID 102931062

IUPAC4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
SMILESCC(C)CCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-9(2)6-7-15(3)20(18,19)12-8-10(14)4-5-11(12)13(16)17/h4-5,8-9H,6-7,14H2,1-3H3,(H,16,17)
InChIKeyIDCWLUNGCUGYCS-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.63
Rot. Bonds6

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

4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid (PubChem CID 102931062) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
PubChem CID102931062
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
SMILESCC(C)CCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-9(2)6-7-15(3)20(18,19)12-8-10(14)4-5-11(12)13(16)17/h4-5,8-9H,6-7,14H2,1-3H3,(H,16,17)
InChIKeyIDCWLUNGCUGYCS-UHFFFAOYSA-N
XLogP1.63
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 102931570
5-amino-2-ethyl-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61114748
4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 102931220
4-amino-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930931
2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60950087
5-amino-2-ethoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428651
2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951203
4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid
CID 102931373
4-amino-2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 102931550
4-amino-2-[furan-2-ylmethyl(methyl)sulfamoyl]benzoic acid
CID 102930942

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid (CID 102931062) is 4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid is CC(C)CCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
The InChIKey is IDCWLUNGCUGYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9(2)6-7-15(3)20(18,19)12-8-10(14)4-5-11(12)13(16)17/h4-5,8-9H,6-7,14H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 102931062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).