4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid

C17H28N2O4S — CID 99981030

IUPAC4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
SMILESCCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)CCC
InChIInChI=1S/C17H28N2O4S/c1-5-7-12(3)18-15-10-9-14(17(20)21)11-16(15)24(22,23)19-13(4)8-6-2/h9-13,18-19H,5-8H2,1-4H3,(H,20,21)/t12-,13-/m0/s1
InChIKeyBCOHTTAQJCIMTE-STQMWFEESA-N
MW356.49 g/mol
LogP3.45
Rot. Bonds10

About 4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid

4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid (PubChem CID 99981030) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is 4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
PubChem CID99981030
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
SMILESCCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)CCC
InChIInChI=1S/C17H28N2O4S/c1-5-7-12(3)18-15-10-9-14(17(20)21)11-16(15)24(22,23)19-13(4)8-6-2/h9-13,18-19H,5-8H2,1-4H3,(H,20,21)/t12-,13-/m0/s1
InChIKeyBCOHTTAQJCIMTE-STQMWFEESA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid
CID 99980772
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283
4-(2-hydroxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651462
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
4-(2-methoxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652558
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99978782
3-(cyclohexylsulfamoyl)-4-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99978403
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99977956
3-(butan-2-ylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652557
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99977870
3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99977879

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid (CID 99981030) is 4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid is CCC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)CCC.
What is the InChIKey of 4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is BCOHTTAQJCIMTE-STQMWFEESA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-5-7-12(3)18-15-10-9-14(17(20)21)11-16(15)24(22,23)19-13(4)8-6-2/h9-13,18-19H,5-8H2,1-4H3,(H,20,21)/t12-,13-/m0/s1.
What are the key properties of 4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid?
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 356.49 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 99981030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).