[4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate

C29H21ClF3N3O5S — CID 98107956

IUPAC[4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H21ClF3N3O5S/c30-26-16-13-22(17-25(26)29(31,32)33)36(42(39,40)24-9-5-2-6-10-24)19-27(37)35-34-18-20-11-14-23(15-12-20)41-28(38)21-7-3-1-4-8-21/h1-18H,19H2,(H,35,37)/b34-18-
InChIKeyWXBGFBRWGGSOLO-HQDYHJHZSA-N
MW616.02 g/mol
LogP5.92
Rot. Bonds9

About [4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate

[4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 98107956) has the molecular formula C29H21ClF3N3O5S and a molecular weight of 616.02 g/mol. Its IUPAC name is [4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID98107956
Molecular FormulaC29H21ClF3N3O5S
Molecular Weight616.02 g/mol
Exact Mass615.08
IUPAC Name[4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H21ClF3N3O5S/c30-26-16-13-22(17-25(26)29(31,32)33)36(42(39,40)24-9-5-2-6-10-24)19-27(37)35-34-18-20-11-14-23(15-12-20)41-28(38)21-7-3-1-4-8-21/h1-18H,19H2,(H,35,37)/b34-18-
InChIKeyWXBGFBRWGGSOLO-HQDYHJHZSA-N
XLogP5.92
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.02
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4198763
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 6078694
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3714300
N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 3829929
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 98091439
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
CID 124542800
[4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124534944
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide
CID 21212109
[4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126135462
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-phenylphenyl)acetamide
CID 126134173
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 126131340
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2250014

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 98107956) is [4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate is O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is WXBGFBRWGGSOLO-HQDYHJHZSA-N. The full InChI is InChI=1S/C29H21ClF3N3O5S/c30-26-16-13-22(17-25(26)29(31,32)33)36(42(39,40)24-9-5-2-6-10-24)19-27(37)35-34-18-20-11-14-23(15-12-20)41-28(38)21-7-3-1-4-8-21/h1-18H,19H2,(H,35,37)/b34-18-.
What are the key properties of [4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 616.02 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 98107956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).