4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid

C13H16N4O4S — CID 167840333

IUPAC4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid
SMILESCCn1ncc(CNS(=O)(=O)Cc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H16N4O4S/c1-2-17-14-7-12(16-17)8-15-22(20,21)9-10-3-5-11(6-4-10)13(18)19/h3-7,15H,2,8-9H2,1H3,(H,18,19)
InChIKeyISUUYWAGIVGDLS-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.62
Rot. Bonds7

About 4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid

4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid (PubChem CID 167840333) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid
PubChem CID167840333
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid
SMILESCCn1ncc(CNS(=O)(=O)Cc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H16N4O4S/c1-2-17-14-7-12(16-17)8-15-22(20,21)9-10-3-5-11(6-4-10)13(18)19/h3-7,15H,2,8-9H2,1H3,(H,18,19)
InChIKeyISUUYWAGIVGDLS-UHFFFAOYSA-N
XLogP0.62
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzoic acid
CID 106370360
4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid
CID 65105756
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
CID 61042934
4-(hexan-3-ylsulfamoylmethyl)benzoic acid
CID 62119651
4-(prop-2-enylsulfamoylmethyl)benzoic acid
CID 43362558
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid
CID 166178742
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 64549094
4-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzoic acid
CID 79351658
4-[(4-phenylphenyl)sulfamoylmethyl]benzoic acid
CID 130247707
4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 43361422

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid?
The IUPAC name of 4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid (CID 167840333) is 4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid.
What is the SMILES notation for 4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid?
The canonical SMILES for 4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid is CCn1ncc(CNS(=O)(=O)Cc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid?
The InChIKey is ISUUYWAGIVGDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-2-17-14-7-12(16-17)8-15-22(20,21)9-10-3-5-11(6-4-10)13(18)19/h3-7,15H,2,8-9H2,1H3,(H,18,19).
What are the key properties of 4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid?
4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid has a molecular weight of 324.36 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid is sourced from PubChem (CID 167840333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).