2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide

C33H22F3N5O4S — CID 5015167

IUPAC2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
SMILESN#CC(=Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)C(C#N)=Cc1ccccc1
InChIInChI=1S/C33H22F3N5O4S/c34-33(35,36)26-12-7-13-27(18-26)41-46(44,45)28-14-15-29(39-31(42)24(20-37)16-22-8-3-1-4-9-22)30(19-28)40-32(43)25(21-38)17-23-10-5-2-6-11-23/h1-19,41H,(H,39,42)(H,40,43)
InChIKeyXOPCGZOOYQMHJG-UHFFFAOYSA-N
MW641.63 g/mol
LogP6.60
Rot. Bonds9

About 2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide

2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 5015167) has the molecular formula C33H22F3N5O4S and a molecular weight of 641.63 g/mol. Its IUPAC name is 2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
PubChem CID5015167
Molecular FormulaC33H22F3N5O4S
Molecular Weight641.63 g/mol
Exact Mass641.13
IUPAC Name2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
SMILESN#CC(=Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)C(C#N)=Cc1ccccc1
InChIInChI=1S/C33H22F3N5O4S/c34-33(35,36)26-12-7-13-27(18-26)41-46(44,45)28-14-15-29(39-31(42)24(20-37)16-22-8-3-1-4-9-22)30(19-28)40-32(43)25(21-38)17-23-10-5-2-6-11-23/h1-19,41H,(H,39,42)(H,40,43)
InChIKeyXOPCGZOOYQMHJG-UHFFFAOYSA-N
XLogP6.60
TPSA151.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.63
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-cyanoprop-2-enamide
CID 42954761
(E)-N-[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]-2-cyano-3-phenylprop-2-enamide
CID 6259731
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate
CID 126073226
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
(Z)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1138629
(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1138626
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
[2,6-dichloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126075259
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of 2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide (CID 5015167) is 2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for 2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide is N#CC(=Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)C(C#N)=Cc1ccccc1.
What is the InChIKey of 2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is XOPCGZOOYQMHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3N5O4S/c34-33(35,36)26-12-7-13-27(18-26)41-46(44,45)28-14-15-29(39-31(42)24(20-37)16-22-8-3-1-4-9-22)30(19-28)40-32(43)25(21-38)17-23-10-5-2-6-11-23/h1-19,41H,(H,39,42)(H,40,43).
What are the key properties of 2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide?
2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 641.63 g/mol, XLogP of 6.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 5015167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).