N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide

C18H16BrClF3N3O3S — CID 4242485

IUPACN-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
SMILESCC(=NNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1cccc(Br)c1
InChIInChI=1S/C18H16BrClF3N3O3S/c1-11(12-4-3-5-14(19)8-12)24-25-17(27)10-26(30(2,28)29)16-9-13(18(21,22)23)6-7-15(16)20/h3-9H,10H2,1-2H3,(H,25,27)
InChIKeyFRLMPGHLXKUTNO-UHFFFAOYSA-N
MW526.76 g/mol
LogP4.43
Rot. Bonds6

About N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide

N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide (PubChem CID 4242485) has the molecular formula C18H16BrClF3N3O3S and a molecular weight of 526.76 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
PubChem CID4242485
Molecular FormulaC18H16BrClF3N3O3S
Molecular Weight526.76 g/mol
Exact Mass524.97
IUPAC NameN-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
SMILESCC(=NNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1cccc(Br)c1
InChIInChI=1S/C18H16BrClF3N3O3S/c1-11(12-4-3-5-14(19)8-12)24-25-17(27)10-26(30(2,28)29)16-9-13(18(21,22)23)6-7-15(16)20/h3-9H,10H2,1-2H3,(H,25,27)
InChIKeyFRLMPGHLXKUTNO-UHFFFAOYSA-N
XLogP4.43
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.76
LogP ≤ 54.43
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
3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 43881832
N-(3-bromophenyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 1320398
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide
CID 43881491
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-iodophenyl)ethylideneamino]acetamide
CID 43880820
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 43908434
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(3,5-dimethylphenyl)acetamide
CID 22193721
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 22193695
methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate
CID 28589850
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6249250
N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 2893050
(2R)-2-[(3-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100727518

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide (CID 4242485) is N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide is CC(=NNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide?
The InChIKey is FRLMPGHLXKUTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClF3N3O3S/c1-11(12-4-3-5-14(19)8-12)24-25-17(27)10-26(30(2,28)29)16-9-13(18(21,22)23)6-7-15(16)20/h3-9H,10H2,1-2H3,(H,25,27).
What are the key properties of N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide?
N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide has a molecular weight of 526.76 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 4242485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).