4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid

C13H20N2O5S — CID 132650655

IUPAC4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid
SMILESCCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCO
InChIInChI=1S/C13H20N2O5S/c1-3-9(2)15-11-5-4-10(13(17)18)8-12(11)21(19,20)14-6-7-16/h4-5,8-9,14-16H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyUFZRAVJCDQYQJF-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.87
Rot. Bonds8

About 4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid

4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid (PubChem CID 132650655) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid
PubChem CID132650655
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid
SMILESCCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCO
InChIInChI=1S/C13H20N2O5S/c1-3-9(2)15-11-5-4-10(13(17)18)8-12(11)21(19,20)14-6-7-16/h4-5,8-9,14-16H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyUFZRAVJCDQYQJF-UHFFFAOYSA-N
XLogP0.87
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782
3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978634
4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132650504
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652725
3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid
CID 99977847
4-[[(2S)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980031
4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980027
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
3-(ethylsulfamoyl)-4-(2-hydroxyethylamino)benzoic acid
CID 99977266
3-(3-hydroxypropylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978739
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid?
The IUPAC name of 4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid (CID 132650655) is 4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid is CCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCO.
What is the InChIKey of 4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid?
The InChIKey is UFZRAVJCDQYQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-9(2)15-11-5-4-10(13(17)18)8-12(11)21(19,20)14-6-7-16/h4-5,8-9,14-16H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid?
4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.87, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid is sourced from PubChem (CID 132650655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).