(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide

C18H17ClN4O3S — CID 108835915

IUPAC(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H17ClN4O3S/c19-17-4-2-1-3-14(17)12-23-18(24)15(9-20)11-22-10-13-5-7-16(8-6-13)27(21,25)26/h1-8,11,22H,10,12H2,(H,23,24)(H2,21,25,26)/b15-11-
InChIKeyDQWJASKMUXRFLJ-PTNGSMBKSA-N
MW404.88 g/mol
LogP1.80
Rot. Bonds7

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

(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide (PubChem CID 108835915) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
PubChem CID108835915
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H17ClN4O3S/c19-17-4-2-1-3-14(17)12-23-18(24)15(9-20)11-22-10-13-5-7-16(8-6-13)27(21,25)26/h1-8,11,22H,10,12H2,(H,23,24)(H2,21,25,26)/b15-11-
InChIKeyDQWJASKMUXRFLJ-PTNGSMBKSA-N
XLogP1.80
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 51.80
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-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108854127
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108821788
4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid
CID 108845931
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108829234
methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108836093
(Z)-2-cyano-N-cyclopentyl-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108835542
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108835918
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833231
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842053
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853
(Z)-3-(5-chloro-2-hydroxyanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835910

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide (CID 108835915) is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide is N#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The InChIKey is DQWJASKMUXRFLJ-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c19-17-4-2-1-3-14(17)12-23-18(24)15(9-20)11-22-10-13-5-7-16(8-6-13)27(21,25)26/h1-8,11,22H,10,12H2,(H,23,24)(H2,21,25,26)/b15-11-.
What are the key properties of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide has a molecular weight of 404.88 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108835915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).