3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide

C22H17ClN4O3S — CID 60514504

IUPAC3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESO=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H17ClN4O3S/c23-19-12-5-4-11-18(19)20-24-22(27-26-20)25-21(28)16-8-6-7-15(13-16)14-31(29,30)17-9-2-1-3-10-17/h1-13H,14H2,(H2,24,25,26,27,28)
InChIKeyREGLGTKOYHJFIX-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.35
Rot. Bonds6

About 3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide

3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 60514504) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID60514504
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC Name3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESO=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H17ClN4O3S/c23-19-12-5-4-11-18(19)20-24-22(27-26-20)25-21(28)16-8-6-7-15(13-16)14-31(29,30)17-9-2-1-3-10-17/h1-13H,14H2,(H2,24,25,26,27,28)
InChIKeyREGLGTKOYHJFIX-UHFFFAOYSA-N
XLogP4.35
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 78878372
5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 60514549
4-chloro-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(diethylsulfamoyl)benzamide
CID 60514755
3-chloro-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzamide
CID 17410284
3-(benzenesulfonylmethyl)-N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 55770768
3-(benzenesulfonylmethyl)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 55786930
N-[2-(benzenesulfonyl)ethyl]-3-(benzenesulfonylmethyl)benzamide
CID 55844593
2-(3-chlorophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-methyltriazole-4-carboxamide
CID 78878389
N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide
CID 9245913
N-[(2-chlorophenyl)carbamoyl]-3-[(4-chlorophenyl)sulfonylmethyl]benzamide
CID 2819648
6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide
CID 112827279
3-(benzenesulfonylmethyl)-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 55776645

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide (CID 60514504) is 3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide is O=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1cccc(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is REGLGTKOYHJFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c23-19-12-5-4-11-18(19)20-24-22(27-26-20)25-21(28)16-8-6-7-15(13-16)14-31(29,30)17-9-2-1-3-10-17/h1-13H,14H2,(H2,24,25,26,27,28).
What are the key properties of 3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide?
3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 452.92 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 60514504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).