4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid

C17H20N2O4S — CID 99980027

IUPAC4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
SMILESCC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C17H20N2O4S/c1-3-12(2)18-15-10-9-13(17(20)21)11-16(15)24(22,23)19-14-7-5-4-6-8-14/h4-12,18-19H,3H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyCLLHXZNZUUBYCT-GFCCVEGCSA-N
MW348.42 g/mol
LogP3.40
Rot. Bonds7

About 4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid

4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid (PubChem CID 99980027) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
PubChem CID99980027
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
SMILESCC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C17H20N2O4S/c1-3-12(2)18-15-10-9-13(17(20)21)11-16(15)24(22,23)19-14-7-5-4-6-8-14/h4-12,18-19H,3H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyCLLHXZNZUUBYCT-GFCCVEGCSA-N
XLogP3.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid
CID 99980031
3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
CID 99980018
4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 132650655
3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99977879
4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132650504
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99977870
propan-2-yl 4-(butan-2-ylamino)-3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 132667641
3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid
CID 56797596
4-[[(2S)-butan-2-yl]amino]-3-(cyclopentylsulfamoyl)benzoic acid
CID 99978274
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-(butan-2-ylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652557

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid?
The IUPAC name of 4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid (CID 99980027) is 4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid?
The canonical SMILES for 4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid is CC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1.
What is the InChIKey of 4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid?
The InChIKey is CLLHXZNZUUBYCT-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-3-12(2)18-15-10-9-13(17(20)21)11-16(15)24(22,23)19-14-7-5-4-6-8-14/h4-12,18-19H,3H2,1-2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of 4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid?
4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid has a molecular weight of 348.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-butan-2-yl]amino]-3-(phenylsulfamoyl)benzoic acid is sourced from PubChem (CID 99980027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).