3-[2-(propylsulfonylamino)propanoylamino]benzoic acid

C13H18N2O5S — CID 43171891

IUPAC3-[2-(propylsulfonylamino)propanoylamino]benzoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H18N2O5S/c1-3-7-21(19,20)15-9(2)12(16)14-11-6-4-5-10(8-11)13(17)18/h4-6,8-9,15H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyXISREAHBPQZJSI-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.04
Rot. Bonds7

About 3-[2-(propylsulfonylamino)propanoylamino]benzoic acid

3-[2-(propylsulfonylamino)propanoylamino]benzoic acid (PubChem CID 43171891) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[2-(propylsulfonylamino)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(propylsulfonylamino)propanoylamino]benzoic acid
PubChem CID43171891
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-[2-(propylsulfonylamino)propanoylamino]benzoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H18N2O5S/c1-3-7-21(19,20)15-9(2)12(16)14-11-6-4-5-10(8-11)13(17)18/h4-6,8-9,15H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyXISREAHBPQZJSI-UHFFFAOYSA-N
XLogP1.04
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-acetamidopropanoylamino)benzoic acid
CID 43350881
3-(2-bromobutanoylamino)benzoic acid
CID 62854835
3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62852213
6-[2-(propylsulfonylamino)propanoylamino]pyridine-2-carboxylic acid
CID 63642361
3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
CID 119219573
N-[4-(2-hydroxyethyl)phenyl]-2-(propylsulfonylamino)propanamide
CID 61221245
3-(octylsulfonylamino)benzoic acid
CID 152726076
3-[[2-(diethylsulfamoyl)acetyl]amino]benzoic acid
CID 119219576
3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007903
2-[2-(propylsulfonylamino)propanoylamino]thiophene-3-carboxylic acid
CID 43171559

Frequently Asked Questions

What is the IUPAC name of 3-[2-(propylsulfonylamino)propanoylamino]benzoic acid?
The IUPAC name of 3-[2-(propylsulfonylamino)propanoylamino]benzoic acid (CID 43171891) is 3-[2-(propylsulfonylamino)propanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-(propylsulfonylamino)propanoylamino]benzoic acid?
The canonical SMILES for 3-[2-(propylsulfonylamino)propanoylamino]benzoic acid is CCCS(=O)(=O)NC(C)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(propylsulfonylamino)propanoylamino]benzoic acid?
The InChIKey is XISREAHBPQZJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-7-21(19,20)15-9(2)12(16)14-11-6-4-5-10(8-11)13(17)18/h4-6,8-9,15H,3,7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[2-(propylsulfonylamino)propanoylamino]benzoic acid?
3-[2-(propylsulfonylamino)propanoylamino]benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propylsulfonylamino)propanoylamino]benzoic acid is sourced from PubChem (CID 43171891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).