N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C16H12ClF3N4O2S — CID 71457815

IUPACN-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N4O2S/c17-13-5-4-11(10-24-7-6-21-23-24)15(9-13)22-27(25,26)14-3-1-2-12(8-14)16(18,19)20/h1-9,22H,10H2
InChIKeyGMFHGEGAYGJWAD-UHFFFAOYSA-N
MW416.81 g/mol
LogP3.80
Rot. Bonds5

About N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 71457815) has the molecular formula C16H12ClF3N4O2S and a molecular weight of 416.81 g/mol. Its IUPAC name is N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID71457815
Molecular FormulaC16H12ClF3N4O2S
Molecular Weight416.81 g/mol
Exact Mass416.03
IUPAC NameN-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N4O2S/c17-13-5-4-11(10-24-7-6-21-23-24)15(9-13)22-27(25,26)14-3-1-2-12(8-14)16(18,19)20/h1-9,22H,10H2
InChIKeyGMFHGEGAYGJWAD-UHFFFAOYSA-N
XLogP3.80
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 71457815) is N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GMFHGEGAYGJWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O2S/c17-13-5-4-11(10-24-7-6-21-23-24)15(9-13)22-27(25,26)14-3-1-2-12(8-14)16(18,19)20/h1-9,22H,10H2.
What are the key properties of N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 416.81 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71457815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).