2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide

C21H24ClF3N4O3S — CID 6249250

IUPAC2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C21H24ClF3N4O3S/c1-4-28(5-2)17-9-6-15(7-10-17)13-26-27-20(30)14-29(33(3,31)32)19-12-16(21(23,24)25)8-11-18(19)22/h6-13H,4-5,14H2,1-3H3,(H,27,30)/b26-13-
InChIKeyUGZUQCDSESZPCQ-ZMFRSBBQSA-N
MW504.96 g/mol
LogP4.12
Rot. Bonds9

About 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide

2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide (PubChem CID 6249250) has the molecular formula C21H24ClF3N4O3S and a molecular weight of 504.96 g/mol. Its IUPAC name is 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
PubChem CID6249250
Molecular FormulaC21H24ClF3N4O3S
Molecular Weight504.96 g/mol
Exact Mass504.12
IUPAC Name2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C21H24ClF3N4O3S/c1-4-28(5-2)17-9-6-15(7-10-17)13-26-27-20(30)14-29(33(3,31)32)19-12-16(21(23,24)25)8-11-18(19)22/h6-13H,4-5,14H2,1-3H3,(H,27,30)/b26-13-
InChIKeyUGZUQCDSESZPCQ-ZMFRSBBQSA-N
XLogP4.12
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.96
LogP ≤ 54.12
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

methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate
CID 28589850
tert-butyl 2-[4-[[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3448496
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 43880016
N-[(Z)-benzylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 126033666
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 92684892
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126034228
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 126034348
N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 4242485
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 22193695
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6876893
tert-butyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6252120
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(3,5-dimethylphenyl)acetamide
CID 22193721

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide (CID 6249250) is 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide is CCN(CC)c1ccc(/C=N\NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide?
The InChIKey is UGZUQCDSESZPCQ-ZMFRSBBQSA-N. The full InChI is InChI=1S/C21H24ClF3N4O3S/c1-4-28(5-2)17-9-6-15(7-10-17)13-26-27-20(30)14-29(33(3,31)32)19-12-16(21(23,24)25)8-11-18(19)22/h6-13H,4-5,14H2,1-3H3,(H,27,30)/b26-13-.
What are the key properties of 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide?
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 504.96 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6249250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).