3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid

C14H18N4O4S — CID 154757722

IUPAC3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1S(=O)(=O)NCc1cnn(C)n1
InChIInChI=1S/C14H18N4O4S/c1-9(2)12-5-4-10(14(19)20)6-13(12)23(21,22)16-8-11-7-15-18(3)17-11/h4-7,9,16H,8H2,1-3H3,(H,19,20)
InChIKeyGXJWSQGIXYHQCU-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.12
Rot. Bonds6

About 3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid

3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid (PubChem CID 154757722) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
PubChem CID154757722
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1S(=O)(=O)NCc1cnn(C)n1
InChIInChI=1S/C14H18N4O4S/c1-9(2)12-5-4-10(14(19)20)6-13(12)23(21,22)16-8-11-7-15-18(3)17-11/h4-7,9,16H,8H2,1-3H3,(H,19,20)
InChIKeyGXJWSQGIXYHQCU-UHFFFAOYSA-N
XLogP1.12
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1-morpholin-4-ylcyclopropyl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
CID 146129064
3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid
CID 56797596
3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
CID 136539192
3-[(1-methyltriazol-4-yl)sulfamoyl]-4-propan-2-ylbenzoic acid
CID 166214922
N-(methylsulfonimidoyl)-1-(2-methyltriazol-4-yl)methanamine
CID 164648365
3-[(2-iodophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid
CID 60532852
4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 60744737
3-[(2,5-difluorophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid
CID 60532983
4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
CID 2411456
3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid
CID 60681289
4-[(4-chloro-2-pyridinyl)methylsulfamoyl]-3-methylbenzoic acid
CID 139003554
3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 79177663

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid?
The IUPAC name of 3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid (CID 154757722) is 3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid?
The canonical SMILES for 3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid is CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)NCc1cnn(C)n1.
What is the InChIKey of 3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid?
The InChIKey is GXJWSQGIXYHQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-9(2)12-5-4-10(14(19)20)6-13(12)23(21,22)16-8-11-7-15-18(3)17-11/h4-7,9,16H,8H2,1-3H3,(H,19,20).
What are the key properties of 3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid?
3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid has a molecular weight of 338.39 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 154757722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).