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

C13H13N3O6S — CID 108819729

IUPAC3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCOC(=O)CN/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C13H13N3O6S/c1-22-12(17)8-15-7-9(6-14)13(18)16-10-3-2-4-11(5-10)23(19,20)21/h2-5,7,15H,8H2,1H3,(H,16,18)(H,19,20,21)/b9-7-
InChIKeyGELSJNGQBFBVLB-CLFYSBASSA-N
MW339.33 g/mol
LogP0.04
Rot. Bonds6

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

3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819729) has the molecular formula C13H13N3O6S and a molecular weight of 339.33 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819729
Molecular FormulaC13H13N3O6S
Molecular Weight339.33 g/mol
Exact Mass339.05
IUPAC Name3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCOC(=O)CN/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C13H13N3O6S/c1-22-12(17)8-15-7-9(6-14)13(18)16-10-3-2-4-11(5-10)23(19,20)21/h2-5,7,15H,8H2,1H3,(H,16,18)(H,19,20,21)/b9-7-
InChIKeyGELSJNGQBFBVLB-CLFYSBASSA-N
XLogP0.04
TPSA145.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819453
3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819512
3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819670
3-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819750
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
3-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819751
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819651
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
3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108817923
3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819608

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid (CID 108819729) is 3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid is COC(=O)CN/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is GELSJNGQBFBVLB-CLFYSBASSA-N. The full InChI is InChI=1S/C13H13N3O6S/c1-22-12(17)8-15-7-9(6-14)13(18)16-10-3-2-4-11(5-10)23(19,20)21/h2-5,7,15H,8H2,1H3,(H,16,18)(H,19,20,21)/b9-7-.
What are the key properties of 3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 339.33 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).