(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide

C17H14Cl2N4O3S — CID 108821788

IUPAC(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2N4O3S/c18-15-6-3-13(7-16(15)19)23-17(24)12(8-20)10-22-9-11-1-4-14(5-2-11)27(21,25)26/h1-7,10,22H,9H2,(H,23,24)(H2,21,25,26)/b12-10-
InChIKeyFFOCXXQMPAUJNL-BENRWUELSA-N
MW425.30 g/mol
LogP2.78
Rot. Bonds6

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

(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide (PubChem CID 108821788) has the molecular formula C17H14Cl2N4O3S and a molecular weight of 425.30 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
PubChem CID108821788
Molecular FormulaC17H14Cl2N4O3S
Molecular Weight425.30 g/mol
Exact Mass424.02
IUPAC Name(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2N4O3S/c18-15-6-3-13(7-16(15)19)23-17(24)12(8-20)10-22-9-11-1-4-14(5-2-11)27(21,25)26/h1-7,10,22H,9H2,(H,23,24)(H2,21,25,26)/b12-10-
InChIKeyFFOCXXQMPAUJNL-BENRWUELSA-N
XLogP2.78
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 52.78
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)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822257
(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826261
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108859466
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108835915
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108857857
4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819164
(Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108854127
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842069
(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108817977
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842053
(Z)-N-(3-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108860367

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide (CID 108821788) is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide is N#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The InChIKey is FFOCXXQMPAUJNL-BENRWUELSA-N. The full InChI is InChI=1S/C17H14Cl2N4O3S/c18-15-6-3-13(7-16(15)19)23-17(24)12(8-20)10-22-9-11-1-4-14(5-2-11)27(21,25)26/h1-7,10,22H,9H2,(H,23,24)(H2,21,25,26)/b12-10-.
What are the key properties of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide has a molecular weight of 425.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108821788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).