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

C18H17N3O5S — CID 108819512

IUPAC3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C18H17N3O5S/c1-2-26-16-8-6-14(7-9-16)20-12-13(11-19)18(22)21-15-4-3-5-17(10-15)27(23,24)25/h3-10,12,20H,2H2,1H3,(H,21,22)(H,23,24,25)/b13-12-
InChIKeyVDVCYSBAVOZNSW-SEYXRHQNSA-N
MW387.42 g/mol
LogP2.79
Rot. Bonds7

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

3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819512) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819512
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C18H17N3O5S/c1-2-26-16-8-6-14(7-9-16)20-12-13(11-19)18(22)21-15-4-3-5-17(10-15)27(23,24)25/h3-10,12,20H,2H2,1H3,(H,21,22)(H,23,24,25)/b13-12-
InChIKeyVDVCYSBAVOZNSW-SEYXRHQNSA-N
XLogP2.79
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 ≤ 52.79
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)-3-(3-chloroanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855593
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819651
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855612
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-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-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819423
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid (CID 108819512) is 3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid is CCOc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is VDVCYSBAVOZNSW-SEYXRHQNSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-2-26-16-8-6-14(7-9-16)20-12-13(11-19)18(22)21-15-4-3-5-17(10-15)27(23,24)25/h3-10,12,20H,2H2,1H3,(H,21,22)(H,23,24,25)/b13-12-.
What are the key properties of 3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 387.42 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).