(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C18H15F3N4O3S — CID 108826261

IUPAC(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4O3S/c19-18(20,21)14-2-1-3-15(8-14)25-17(26)13(9-22)11-24-10-12-4-6-16(7-5-12)29(23,27)28/h1-8,11,24H,10H2,(H,25,26)(H2,23,27,28)/b13-11-
InChIKeyHAMUZLWDFVQOJD-QBFSEMIESA-N
MW424.40 g/mol
LogP2.49
Rot. Bonds6

About (Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108826261) has the molecular formula C18H15F3N4O3S and a molecular weight of 424.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108826261
Molecular FormulaC18H15F3N4O3S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC Name(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4O3S/c19-18(20,21)14-2-1-3-15(8-14)25-17(26)13(9-22)11-24-10-12-4-6-16(7-5-12)29(23,27)28/h1-8,11,24H,10H2,(H,25,26)(H2,23,27,28)/b13-11-
InChIKeyHAMUZLWDFVQOJD-QBFSEMIESA-N
XLogP2.49
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108821788
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826184
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826308
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108857857
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817044
(Z)-N-(3-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108860367
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120
4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108816956
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826164
(Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826165
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842053

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 108826261) is (Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HAMUZLWDFVQOJD-QBFSEMIESA-N. The full InChI is InChI=1S/C18H15F3N4O3S/c19-18(20,21)14-2-1-3-15(8-14)25-17(26)13(9-22)11-24-10-12-4-6-16(7-5-12)29(23,27)28/h1-8,11,24H,10H2,(H,25,26)(H2,23,27,28)/b13-11-.
What are the key properties of (Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 424.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108826261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).