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

C16H12ClN5O2S — CID 71456007

IUPACN-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccnn2)c1
InChIInChI=1S/C16H12ClN5O2S/c17-14-5-4-13(11-22-7-6-19-21-22)16(9-14)20-25(23,24)15-3-1-2-12(8-15)10-18/h1-9,20H,11H2
InChIKeyYDXIBCILYCGLRW-UHFFFAOYSA-N
MW373.83 g/mol
LogP2.65
Rot. Bonds5

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

N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide (PubChem CID 71456007) has the molecular formula C16H12ClN5O2S and a molecular weight of 373.83 g/mol. Its IUPAC name is N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide
PubChem CID71456007
Molecular FormulaC16H12ClN5O2S
Molecular Weight373.83 g/mol
Exact Mass373.04
IUPAC NameN-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccnn2)c1
InChIInChI=1S/C16H12ClN5O2S/c17-14-5-4-13(11-22-7-6-19-21-22)16(9-14)20-25(23,24)15-3-1-2-12(8-15)10-18/h1-9,20H,11H2
InChIKeyYDXIBCILYCGLRW-UHFFFAOYSA-N
XLogP2.65
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.83
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide?
The IUPAC name of N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide (CID 71456007) is N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide?
The canonical SMILES for N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide is N#Cc1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccnn2)c1.
What is the InChIKey of N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide?
The InChIKey is YDXIBCILYCGLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2S/c17-14-5-4-13(11-22-7-6-19-21-22)16(9-14)20-25(23,24)15-3-1-2-12(8-15)10-18/h1-9,20H,11H2.
What are the key properties of N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide?
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide has a molecular weight of 373.83 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 71456007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).