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

C13H13N3O4S — CID 108819232

IUPAC4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESC=CCN/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H13N3O4S/c1-2-7-15-9-10(8-14)13(17)16-11-3-5-12(6-4-11)21(18,19)20/h2-6,9,15H,1,7H2,(H,16,17)(H,18,19,20)/b10-9-
InChIKeyRTQDHPNJNNLGAH-KTKRTIGZSA-N
MW307.33 g/mol
LogP1.05
Rot. Bonds6

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

4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819232) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819232
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESC=CCN/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H13N3O4S/c1-2-7-15-9-10(8-14)13(17)16-11-3-5-12(6-4-11)21(18,19)20/h2-6,9,15H,1,7H2,(H,16,17)(H,18,19,20)/b10-9-
InChIKeyRTQDHPNJNNLGAH-KTKRTIGZSA-N
XLogP1.05
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.05
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzoic acid
CID 108823334
4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819164
4-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819068
4-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819038
4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819300
4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819369
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316
4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819373
4-[[(Z)-2-cyano-3-(3,4-dimethylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819202
4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819377
4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819347
4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819031

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid (CID 108819232) is 4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid is C=CCN/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is RTQDHPNJNNLGAH-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-2-7-15-9-10(8-14)13(17)16-11-3-5-12(6-4-11)21(18,19)20/h2-6,9,15H,1,7H2,(H,16,17)(H,18,19,20)/b10-9-.
What are the key properties of 4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid?
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 307.33 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).