3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide

C23H21N5O3S — CID 175678297

IUPAC3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide
SMILESCc1cc(C)cc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIInChI=1S/C23H21N5O3S/c1-15-10-16(2)12-18(11-15)23(29)25-19-5-3-4-17(13-19)22-14-28(27-26-22)20-6-8-21(9-7-20)32(24,30)31/h3-14H,1-2H3,(H,25,29)(H2,24,30,31)
InChIKeyJVZAXROFJVYDEG-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.45
Rot. Bonds5

About 3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide

3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide (PubChem CID 175678297) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide
PubChem CID175678297
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide
SMILESCc1cc(C)cc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIInChI=1S/C23H21N5O3S/c1-15-10-16(2)12-18(11-15)23(29)25-19-5-3-4-17(13-19)22-14-28(27-26-22)20-6-8-21(9-7-20)32(24,30)31/h3-14H,1-2H3,(H,25,29)(H2,24,30,31)
InChIKeyJVZAXROFJVYDEG-UHFFFAOYSA-N
XLogP3.45
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide?
The IUPAC name of 3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide (CID 175678297) is 3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide?
The canonical SMILES for 3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide is Cc1cc(C)cc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1.
What is the InChIKey of 3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide?
The InChIKey is JVZAXROFJVYDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-15-10-16(2)12-18(11-15)23(29)25-19-5-3-4-17(13-19)22-14-28(27-26-22)20-6-8-21(9-7-20)32(24,30)31/h3-14H,1-2H3,(H,25,29)(H2,24,30,31).
What are the key properties of 3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide?
3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide has a molecular weight of 447.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 175678297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).