N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide

C19H21ClN4O2S — CID 22772069

IUPACN-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C19H21ClN4O2S/c1-14(2)10-15-6-8-18(9-7-15)27(25,26)23-19-21-13-24(22-19)12-16-4-3-5-17(20)11-16/h3-9,11,13-14H,10,12H2,1-2H3,(H,22,23)
InChIKeyOVTWKMURIQKPTM-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.98
Rot. Bonds7

About N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide

N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 22772069) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide
PubChem CID22772069
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC NameN-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C19H21ClN4O2S/c1-14(2)10-15-6-8-18(9-7-15)27(25,26)23-19-21-13-24(22-19)12-16-4-3-5-17(20)11-16/h3-9,11,13-14H,10,12H2,1-2H3,(H,22,23)
InChIKeyOVTWKMURIQKPTM-UHFFFAOYSA-N
XLogP3.98
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 22771727
N-(1-benzyl-1,2,4-triazol-3-yl)-4-chlorobenzenesulfonamide
CID 19581941
4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772226
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771811
4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
CID 22772098
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
4-(2-methylpropyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 22205818
4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771728
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]naphthalene-2-sulfonamide
CID 22771997
4-ethoxy-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772225
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 20896504
3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771737

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide (CID 22772069) is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide is CC(C)Cc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is OVTWKMURIQKPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-14(2)10-15-6-8-18(9-7-15)27(25,26)23-19-21-13-24(22-19)12-16-4-3-5-17(20)11-16/h3-9,11,13-14H,10,12H2,1-2H3,(H,22,23).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide?
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 404.92 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 22772069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).