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

C16H13N3O5S — CID 108819511

IUPAC3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/Nc1ccccc1O)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C16H13N3O5S/c17-9-11(10-18-14-6-1-2-7-15(14)20)16(21)19-12-4-3-5-13(8-12)25(22,23)24/h1-8,10,18,20H,(H,19,21)(H,22,23,24)/b11-10-
InChIKeyBTDDMTIHGVNSCY-KHPPLWFESA-N
MW359.36 g/mol
LogP2.10
Rot. Bonds5

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

3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819511) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819511
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/Nc1ccccc1O)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C16H13N3O5S/c17-9-11(10-18-14-6-1-2-7-15(14)20)16(21)19-12-4-3-5-13(8-12)25(22,23)24/h1-8,10,18,20H,(H,19,21)(H,22,23,24)/b11-10-
InChIKeyBTDDMTIHGVNSCY-KHPPLWFESA-N
XLogP2.10
TPSA139.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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'}

Analyze 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)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

3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819478
3-[[(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819428
3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819688
3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819646
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-hydroxyanilino)prop-2-enamide
CID 108860407
3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819524
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819651
3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]benzenesulfonic acid
CID 108824634
3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108817923
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825007
3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819507
3-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819453

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid (CID 108819511) is 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid is N#C/C(=C/Nc1ccccc1O)C(=O)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is BTDDMTIHGVNSCY-KHPPLWFESA-N. The full InChI is InChI=1S/C16H13N3O5S/c17-9-11(10-18-14-6-1-2-7-15(14)20)16(21)19-12-4-3-5-13(8-12)25(22,23)24/h1-8,10,18,20H,(H,19,21)(H,22,23,24)/b11-10-.
What are the key properties of 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 359.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).