3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid

C15H24N2O4S — CID 99980772

IUPAC3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid
SMILESCCCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)CCC
InChIInChI=1S/C15H24N2O4S/c1-4-6-11(3)17-22(20,21)14-10-12(15(18)19)7-8-13(14)16-9-5-2/h7-8,10-11,16-17H,4-6,9H2,1-3H3,(H,18,19)/t11-/m1/s1
InChIKeyAUUPRSIWLKFLHF-LLVKDONJSA-N
MW328.43 g/mol
LogP2.67
Rot. Bonds9

About 3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid

3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid (PubChem CID 99980772) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid
PubChem CID99980772
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid
SMILESCCCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)CCC
InChIInChI=1S/C15H24N2O4S/c1-4-6-11(3)17-22(20,21)14-10-12(15(18)19)7-8-13(14)16-9-5-2/h7-8,10-11,16-17H,4-6,9H2,1-3H3,(H,18,19)/t11-/m1/s1
InChIKeyAUUPRSIWLKFLHF-LLVKDONJSA-N
XLogP2.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651462
4-(2-methoxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652558
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid
CID 99977847
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99980861
3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(3-methylbutylamino)benzoic acid
CID 99981288
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283
4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977684
4-(2-hydroxyethylamino)-3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99981147
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
4-(pentan-2-ylsulfamoyl)benzoic acid
CID 18073108

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid?
The IUPAC name of 3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid (CID 99980772) is 3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid.
What is the SMILES notation for 3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid?
The canonical SMILES for 3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid is CCCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)CCC.
What is the InChIKey of 3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid?
The InChIKey is AUUPRSIWLKFLHF-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-4-6-11(3)17-22(20,21)14-10-12(15(18)19)7-8-13(14)16-9-5-2/h7-8,10-11,16-17H,4-6,9H2,1-3H3,(H,18,19)/t11-/m1/s1.
What are the key properties of 3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid?
3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid has a molecular weight of 328.43 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid is sourced from PubChem (CID 99980772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).