N'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide

C28H20ClF3N6O3S — CID 18184850

IUPACN'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide
SMILESO=C(NNS(=O)(=O)c1ccccc1)c1ccc(Nc2nc(-c3ccccc3Cl)n(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C28H20ClF3N6O3S/c29-24-12-5-4-11-23(24)25-34-27(36-38(25)21-8-6-7-19(17-21)28(30,31)32)33-20-15-13-18(14-16-20)26(39)35-37-42(40,41)22-9-2-1-3-10-22/h1-17,37H,(H,33,36)(H,35,39)
InChIKeyDWJRGBBGRKKMMB-UHFFFAOYSA-N
MW613.02 g/mol
LogP5.97
Rot. Bonds8

About N'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide

N'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide (PubChem CID 18184850) has the molecular formula C28H20ClF3N6O3S and a molecular weight of 613.02 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide
PubChem CID18184850
Molecular FormulaC28H20ClF3N6O3S
Molecular Weight613.02 g/mol
Exact Mass612.10
IUPAC NameN'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide
SMILESO=C(NNS(=O)(=O)c1ccccc1)c1ccc(Nc2nc(-c3ccccc3Cl)n(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C28H20ClF3N6O3S/c29-24-12-5-4-11-23(24)25-34-27(36-38(25)21-8-6-7-19(17-21)28(30,31)32)33-20-15-13-18(14-16-20)26(39)35-37-42(40,41)22-9-2-1-3-10-22/h1-17,37H,(H,33,36)(H,35,39)
InChIKeyDWJRGBBGRKKMMB-UHFFFAOYSA-N
XLogP5.97
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.02
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(benzenesulfonyl)-4-[[5-phenyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide
CID 18184877
4-chloro-N'-[3-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
CID 8500429
N-[4-(benzenesulfonamidocarbamoyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 10311292
4-[[[4-(trifluoromethyl)benzoyl]amino]sulfamoyl]benzoic acid
CID 155949885
N'-[4-[(1,5-diphenyl-1,2,4-triazol-3-yl)amino]benzoyl]pyridine-4-carbohydrazide
CID 18184881
3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
CID 26969476
N-(2-chlorophenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27824744
N-(benzenesulfonyl)-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 139453020
N'-(4-chlorobenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 24663557
4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide
CID 55702587
2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide
CID 6088070
N'-(benzenesulfonyl)naphthalene-2-carbohydrazide
CID 91444236

Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide?
The IUPAC name of N'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide (CID 18184850) is N'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide.
What is the SMILES notation for N'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide?
The canonical SMILES for N'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide is O=C(NNS(=O)(=O)c1ccccc1)c1ccc(Nc2nc(-c3ccccc3Cl)n(-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of N'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide?
The InChIKey is DWJRGBBGRKKMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N6O3S/c29-24-12-5-4-11-23(24)25-34-27(36-38(25)21-8-6-7-19(17-21)28(30,31)32)33-20-15-13-18(14-16-20)26(39)35-37-42(40,41)22-9-2-1-3-10-22/h1-17,37H,(H,33,36)(H,35,39).
What are the key properties of N'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide?
N'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide has a molecular weight of 613.02 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-4-[[5-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]benzohydrazide is sourced from PubChem (CID 18184850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).