4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid

C18H17N3O5S — CID 108819300

IUPAC4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCOc1ccccc1CN/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H17N3O5S/c1-26-17-5-3-2-4-13(17)11-20-12-14(10-19)18(22)21-15-6-8-16(9-7-15)27(23,24)25/h2-9,12,20H,11H2,1H3,(H,21,22)(H,23,24,25)/b14-12-
InChIKeyAPCWDHXYKPUPAC-OWBHPGMISA-N
MW387.42 g/mol
LogP2.08
Rot. Bonds7

About 4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid

4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819300) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819300
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCOc1ccccc1CN/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H17N3O5S/c1-26-17-5-3-2-4-13(17)11-20-12-14(10-19)18(22)21-15-6-8-16(9-7-15)27(23,24)25/h2-9,12,20H,11H2,1H3,(H,21,22)(H,23,24,25)/b14-12-
InChIKeyAPCWDHXYKPUPAC-OWBHPGMISA-N
XLogP2.08
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853130
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108860546
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842053
4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819369
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819232
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108852081
4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819373
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108858352
4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819164
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108815281
(Z)-2-cyano-N-cyclopentyl-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108835664
3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819670

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid (CID 108819300) is 4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid is COc1ccccc1CN/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is APCWDHXYKPUPAC-OWBHPGMISA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-26-17-5-3-2-4-13(17)11-20-12-14(10-19)18(22)21-15-6-8-16(9-7-15)27(23,24)25/h2-9,12,20H,11H2,1H3,(H,21,22)(H,23,24,25)/b14-12-.
What are the key properties of 4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid?
4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 387.42 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).