4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

C18H16ClN3O4S — CID 108819377

IUPAC4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/NCCc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H16ClN3O4S/c19-15-3-1-2-13(10-15)8-9-21-12-14(11-20)18(23)22-16-4-6-17(7-5-16)27(24,25)26/h1-7,10,12,21H,8-9H2,(H,22,23)(H,24,25,26)/b14-12-
InChIKeySQIOQESXYSWWIM-OWBHPGMISA-N
MW405.86 g/mol
LogP2.76
Rot. Bonds7

About 4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819377) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819377
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/NCCc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H16ClN3O4S/c19-15-3-1-2-13(10-15)8-9-21-12-14(11-20)18(23)22-16-4-6-17(7-5-16)27(24,25)26/h1-7,10,12,21H,8-9H2,(H,22,23)(H,24,25,26)/b14-12-
InChIKeySQIOQESXYSWWIM-OWBHPGMISA-N
XLogP2.76
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.76
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842069
3-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819750
4-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819068
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826088
3-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819751
4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819369
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860623
4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819373
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108852087
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822257
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819232
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817513

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (CID 108819377) is 4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is N#C/C(=C/NCCc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is SQIOQESXYSWWIM-OWBHPGMISA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c19-15-3-1-2-13(10-15)8-9-21-12-14(11-20)18(23)22-16-4-6-17(7-5-16)27(24,25)26/h1-7,10,12,21H,8-9H2,(H,22,23)(H,24,25,26)/b14-12-.
What are the key properties of 4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 405.86 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).