2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide

C23H18BrClF3N3O4S — CID 98091439

IUPAC2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Br)cc1/C=N\NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H18BrClF3N3O4S/c1-35-21-10-7-16(24)11-15(21)13-29-30-22(32)14-31(36(33,34)18-5-3-2-4-6-18)17-8-9-20(25)19(12-17)23(26,27)28/h2-13H,14H2,1H3,(H,30,32)/b29-13-
InChIKeyAVRFORRQUNTVHH-DBFSUHOCSA-N
MW604.83 g/mol
LogP5.48
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (PubChem CID 98091439) has the molecular formula C23H18BrClF3N3O4S and a molecular weight of 604.83 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
PubChem CID98091439
Molecular FormulaC23H18BrClF3N3O4S
Molecular Weight604.83 g/mol
Exact Mass602.98
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Br)cc1/C=N\NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H18BrClF3N3O4S/c1-35-21-10-7-16(24)11-15(21)13-29-30-22(32)14-31(36(33,34)18-5-3-2-4-6-18)17-8-9-20(25)19(12-17)23(26,27)28/h2-13H,14H2,1H3,(H,30,32)/b29-13-
InChIKeyAVRFORRQUNTVHH-DBFSUHOCSA-N
XLogP5.48
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 126035497
N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 3829929
[4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 98107956
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6896418
[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-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135951633
2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 3857558
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 6078694
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92847980
tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4198763
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 51343377
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137062341

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (CID 98091439) is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is COc1ccc(Br)cc1/C=N\NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is AVRFORRQUNTVHH-DBFSUHOCSA-N. The full InChI is InChI=1S/C23H18BrClF3N3O4S/c1-35-21-10-7-16(24)11-15(21)13-29-30-22(32)14-31(36(33,34)18-5-3-2-4-6-18)17-8-9-20(25)19(12-17)23(26,27)28/h2-13H,14H2,1H3,(H,30,32)/b29-13-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 604.83 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 98091439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).