3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide

C22H19N5O3S — CID 176729738

IUPAC3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIInChI=1S/C22H19N5O3S/c1-15-4-2-6-17(12-15)22(28)24-18-7-3-5-16(13-18)21-14-27(26-25-21)19-8-10-20(11-9-19)31(23,29)30/h2-14H,1H3,(H,24,28)(H2,23,29,30)
InChIKeyFSSCXMOXMOKELW-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.14
Rot. Bonds5

About 3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide

3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide (PubChem CID 176729738) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide
PubChem CID176729738
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIInChI=1S/C22H19N5O3S/c1-15-4-2-6-17(12-15)22(28)24-18-7-3-5-16(13-18)21-14-27(26-25-21)19-8-10-20(11-9-19)31(23,29)30/h2-14H,1H3,(H,24,28)(H2,23,29,30)
InChIKeyFSSCXMOXMOKELW-UHFFFAOYSA-N
XLogP3.14
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide (CID 176729738) is 3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide is Cc1cccc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1.
What is the InChIKey of 3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide?
The InChIKey is FSSCXMOXMOKELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-15-4-2-6-17(12-15)22(28)24-18-7-3-5-16(13-18)21-14-27(26-25-21)19-8-10-20(11-9-19)31(23,29)30/h2-14H,1H3,(H,24,28)(H2,23,29,30).
What are the key properties of 3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide?
3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide has a molecular weight of 433.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 176729738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).