2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide

C23H18BrClF3N3O3S — CID 43881491

IUPAC2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C23H18BrClF3N3O3S/c1-15(16-7-10-18(24)11-8-16)29-30-22(32)14-31(35(33,34)19-5-3-2-4-6-19)21-13-17(23(26,27)28)9-12-20(21)25/h2-13H,14H2,1H3,(H,30,32)/b29-15+
InChIKeyRDACLELZQJZVHG-WKULSOCRSA-N
MW588.83 g/mol
LogP5.86
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide (PubChem CID 43881491) has the molecular formula C23H18BrClF3N3O3S and a molecular weight of 588.83 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide
PubChem CID43881491
Molecular FormulaC23H18BrClF3N3O3S
Molecular Weight588.83 g/mol
Exact Mass586.99
IUPAC Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C23H18BrClF3N3O3S/c1-15(16-7-10-18(24)11-8-16)29-30-22(32)14-31(35(33,34)19-5-3-2-4-6-19)21-13-17(23(26,27)28)9-12-20(21)25/h2-13H,14H2,1H3,(H,30,32)/b29-15+
InChIKeyRDACLELZQJZVHG-WKULSOCRSA-N
XLogP5.86
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(3-bromophenyl)ethylideneamino]acetamide
CID 3892532
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-iodophenyl)ethylideneamino]acetamide
CID 43880820
N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 4242485
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 43880016
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-1-phenylethylideneamino]acetamide
CID 43879032
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2,6-difluorophenyl)acetamide
CID 2207937
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 6367634
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide
CID 126349041
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]acetamide
CID 6017448
3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 43881832
tert-butyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6252120
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide
CID 1311493

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide (CID 43881491) is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide is C/C(=N\NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide?
The InChIKey is RDACLELZQJZVHG-WKULSOCRSA-N. The full InChI is InChI=1S/C23H18BrClF3N3O3S/c1-15(16-7-10-18(24)11-8-16)29-30-22(32)14-31(35(33,34)19-5-3-2-4-6-19)21-13-17(23(26,27)28)9-12-20(21)25/h2-13H,14H2,1H3,(H,30,32)/b29-15+.
What are the key properties of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide has a molecular weight of 588.83 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 43881491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).