2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid

C15H19N5O5S — CID 120698880

IUPAC2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCCCS(=O)(=O)Nc1ccccc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C15H19N5O5S/c1-2-7-26(24,25)18-13-6-4-3-5-12(13)15(23)16-8-11-9-20(19-17-11)10-14(21)22/h3-6,9,18H,2,7-8,10H2,1H3,(H,16,23)(H,21,22)
InChIKeyZOLKIAUWYQFKEC-UHFFFAOYSA-N
MW381.41 g/mol
LogP0.44
Rot. Bonds9

About 2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698880) has the molecular formula C15H19N5O5S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698880
Molecular FormulaC15H19N5O5S
Molecular Weight381.41 g/mol
Exact Mass381.11
IUPAC Name2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCCCS(=O)(=O)Nc1ccccc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C15H19N5O5S/c1-2-7-26(24,25)18-13-6-4-3-5-12(13)15(23)16-8-11-9-20(19-17-11)10-14(21)22/h3-6,9,18H,2,7-8,10H2,1H3,(H,16,23)(H,21,22)
InChIKeyZOLKIAUWYQFKEC-UHFFFAOYSA-N
XLogP0.44
TPSA143.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[[[2-(2-methoxyethoxy)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698655
2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457975
2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457541
2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid
CID 115457920
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
N-(2-amino-2-ethylbutyl)-2-(propylsulfonylamino)benzamide
CID 119639934
2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698820
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829
2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115457672
N-(2-phenylethyl)-2-(propylsulfonylamino)benzamide
CID 2448345
2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120697970

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698880) is 2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid is CCCS(=O)(=O)Nc1ccccc1C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is ZOLKIAUWYQFKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O5S/c1-2-7-26(24,25)18-13-6-4-3-5-12(13)15(23)16-8-11-9-20(19-17-11)10-14(21)22/h3-6,9,18H,2,7-8,10H2,1H3,(H,16,23)(H,21,22).
What are the key properties of 2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 381.41 g/mol, XLogP of 0.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).