3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid

C17H28N2O4S — CID 132653829

IUPAC3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
SMILESCCCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCC(C)C
InChIInChI=1S/C17H28N2O4S/c1-5-6-13(4)19-15-8-7-14(17(20)21)11-16(15)24(22,23)18-10-9-12(2)3/h7-8,11-13,18-19H,5-6,9-10H2,1-4H3,(H,20,21)
InChIKeyPVKQMCIJJQYIQK-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.31
Rot. Bonds10

About 3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid

3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid (PubChem CID 132653829) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
PubChem CID132653829
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
SMILESCCCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCC(C)C
InChIInChI=1S/C17H28N2O4S/c1-5-6-13(4)19-15-8-7-14(17(20)21)11-16(15)24(22,23)18-10-9-12(2)3/h7-8,11-13,18-19H,5-6,9-10H2,1-4H3,(H,20,21)
InChIKeyPVKQMCIJJQYIQK-UHFFFAOYSA-N
XLogP3.31
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99979486
4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 132650655
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283
4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid
CID 99980659
3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99978403
4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977684
3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid
CID 99980772
4-(2-hydroxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651462

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid?
The IUPAC name of 3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid (CID 132653829) is 3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid?
The canonical SMILES for 3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid is CCCC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCC(C)C.
What is the InChIKey of 3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid?
The InChIKey is PVKQMCIJJQYIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-5-6-13(4)19-15-8-7-14(17(20)21)11-16(15)24(22,23)18-10-9-12(2)3/h7-8,11-13,18-19H,5-6,9-10H2,1-4H3,(H,20,21).
What are the key properties of 3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid?
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid has a molecular weight of 356.49 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid is sourced from PubChem (CID 132653829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).