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

C17H15N3O5S — CID 108819688

IUPAC3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)O)c2)c(O)c1
InChIInChI=1S/C17H15N3O5S/c1-11-5-6-15(16(21)7-11)19-10-12(9-18)17(22)20-13-3-2-4-14(8-13)26(23,24)25/h2-8,10,19,21H,1H3,(H,20,22)(H,23,24,25)/b12-10-
InChIKeySPFBCZDPDXSIRQ-BENRWUELSA-N
MW373.39 g/mol
LogP2.41
Rot. Bonds5

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

3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819688) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819688
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)O)c2)c(O)c1
InChIInChI=1S/C17H15N3O5S/c1-11-5-6-15(16(21)7-11)19-10-12(9-18)17(22)20-13-3-2-4-14(8-13)26(23,24)25/h2-8,10,19,21H,1H3,(H,20,22)(H,23,24,25)/b12-10-
InChIKeySPFBCZDPDXSIRQ-BENRWUELSA-N
XLogP2.41
TPSA139.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.41
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'}

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Related Compounds

3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819478
3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819524
3-[[(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819428
3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819646
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819651
3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819423
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817050
3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108817923
3-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819453
3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819729
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825007

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid (CID 108819688) is 3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid is Cc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)O)c2)c(O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is SPFBCZDPDXSIRQ-BENRWUELSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-11-5-6-15(16(21)7-11)19-10-12(9-18)17(22)20-13-3-2-4-14(8-13)26(23,24)25/h2-8,10,19,21H,1H3,(H,20,22)(H,23,24,25)/b12-10-.
What are the key properties of 3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 373.39 g/mol, XLogP of 2.41, 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-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).