4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide

C14H13N5O4S2 — CID 44577803

IUPAC4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIInChI=1S/C14H13N5O4S2/c15-24(20,21)12-5-1-10(2-6-12)14-9-19(18-17-14)11-3-7-13(8-4-11)25(16,22)23/h1-9H,(H2,15,20,21)(H2,16,22,23)
InChIKeyCQJNMJGRRCUCMQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.23
Rot. Bonds4

About 4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide

4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide (PubChem CID 44577803) has the molecular formula C14H13N5O4S2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide
PubChem CID44577803
Molecular FormulaC14H13N5O4S2
Molecular Weight379.42 g/mol
Exact Mass379.04
IUPAC Name4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIInChI=1S/C14H13N5O4S2/c15-24(20,21)12-5-1-10(2-6-12)14-9-19(18-17-14)11-3-7-13(8-4-11)25(16,22)23/h1-9H,(H2,15,20,21)(H2,16,22,23)
InChIKeyCQJNMJGRRCUCMQ-UHFFFAOYSA-N
XLogP0.23
TPSA151.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide (CID 44577803) is 4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1.
What is the InChIKey of 4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide?
The InChIKey is CQJNMJGRRCUCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4S2/c15-24(20,21)12-5-1-10(2-6-12)14-9-19(18-17-14)11-3-7-13(8-4-11)25(16,22)23/h1-9H,(H2,15,20,21)(H2,16,22,23).
What are the key properties of 4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide?
4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide has a molecular weight of 379.42 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-sulfamoylphenyl)triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 44577803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).