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

C18H17ClN4O3S — CID 108842069

IUPAC(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(Cl)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H17ClN4O3S/c19-15-3-1-2-13(10-15)8-9-22-12-14(11-20)18(24)23-16-4-6-17(7-5-16)27(21,25)26/h1-7,10,12,22H,8-9H2,(H,23,24)(H2,21,25,26)/b14-12-
InChIKeyAWIQZNJXDJZYHA-OWBHPGMISA-N
MW404.88 g/mol
LogP2.17
Rot. Bonds7

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

(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 108842069) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID108842069
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(Cl)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H17ClN4O3S/c19-15-3-1-2-13(10-15)8-9-22-12-14(11-20)18(24)23-16-4-6-17(7-5-16)27(21,25)26/h1-7,10,12,22H,8-9H2,(H,23,24)(H2,21,25,26)/b14-12-
InChIKeyAWIQZNJXDJZYHA-OWBHPGMISA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819377
3-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819750
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822257
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793
(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841786
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826088
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108825239
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108855715
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860623
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108852087
4-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819068
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108821788

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide (CID 108842069) is (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide is N#C/C(=C/NCCc1cccc(Cl)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is AWIQZNJXDJZYHA-OWBHPGMISA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c19-15-3-1-2-13(10-15)8-9-22-12-14(11-20)18(24)23-16-4-6-17(7-5-16)27(21,25)26/h1-7,10,12,22H,8-9H2,(H,23,24)(H2,21,25,26)/b14-12-.
What are the key properties of (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 404.88 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 108842069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).