2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide

C25H22ClF3N2O3S — CID 90384268

IUPAC2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide
SMILESC=C(NCCS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H22ClF3N2O3S/c1-17(30-13-14-35(33,34)23-11-9-22(26)10-12-23)24(32)31-16-18-3-2-4-20(15-18)19-5-7-21(8-6-19)25(27,28)29/h2-12,15,30H,1,13-14,16H2,(H,31,32)
InChIKeyFDGDCWQXCPAICH-UHFFFAOYSA-N
MW522.98 g/mol
LogP5.22
Rot. Bonds9

About 2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide

2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide (PubChem CID 90384268) has the molecular formula C25H22ClF3N2O3S and a molecular weight of 522.98 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide
PubChem CID90384268
Molecular FormulaC25H22ClF3N2O3S
Molecular Weight522.98 g/mol
Exact Mass522.10
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide
SMILESC=C(NCCS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H22ClF3N2O3S/c1-17(30-13-14-35(33,34)23-11-9-22(26)10-12-23)24(32)31-16-18-3-2-4-20(15-18)19-5-7-21(8-6-19)25(27,28)29/h2-12,15,30H,1,13-14,16H2,(H,31,32)
InChIKeyFDGDCWQXCPAICH-UHFFFAOYSA-N
XLogP5.22
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.98
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide 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

2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 78321490
(2R)-2-[(4-fluorophenyl)sulfonylmethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanamide
CID 118222646
2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118222623
2-[(4-fluorophenyl)sulfonylamino]-3-methoxy-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanamide
CID 118222699
2-(4-chlorophenyl)sulfonylethylcarbamic acid
CID 54308728
1-[(4-chlorophenyl)sulfonylmethyl]-3-(trifluoromethyl)benzene
CID 2803725
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide
CID 66832445
3-(4-chlorophenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 34314546
N-[2-(benzenesulfonyl)ethyl]-2-(4-chlorophenyl)sulfonylacetamide
CID 2765509
3-amino-N-[2-(4-chlorophenyl)sulfonylethyl]propanamide;hydrochloride
CID 119290585
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
2-[N-(4-chlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-difluorophenyl)methyl]acetamide
CID 91800779

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide (CID 90384268) is 2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide is C=C(NCCS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide?
The InChIKey is FDGDCWQXCPAICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O3S/c1-17(30-13-14-35(33,34)23-11-9-22(26)10-12-23)24(32)31-16-18-3-2-4-20(15-18)19-5-7-21(8-6-19)25(27,28)29/h2-12,15,30H,1,13-14,16H2,(H,31,32).
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide?
2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide has a molecular weight of 522.98 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 90384268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).