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

C13H15N3O5S — CID 108819608

IUPAC3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCN(/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1)CCO
InChIInChI=1S/C13H15N3O5S/c1-16(5-6-17)9-10(8-14)13(18)15-11-3-2-4-12(7-11)22(19,20)21/h2-4,7,9,17H,5-6H2,1H3,(H,15,18)(H,19,20,21)/b10-9-
InChIKeyUEMLOHMAYQXOFW-KTKRTIGZSA-N
MW325.35 g/mol
LogP0.20
Rot. Bonds6

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

3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819608) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819608
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCN(/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1)CCO
InChIInChI=1S/C13H15N3O5S/c1-16(5-6-17)9-10(8-14)13(18)15-11-3-2-4-12(7-11)22(19,20)21/h2-4,7,9,17H,5-6H2,1H3,(H,15,18)(H,19,20,21)/b10-9-
InChIKeyUEMLOHMAYQXOFW-KTKRTIGZSA-N
XLogP0.20
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 50.20
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)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108822218
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108815146
(Z)-3-[butyl(methyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860505
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)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816126
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108859031
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819613
3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819524
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid (CID 108819608) is 3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid is CN(/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1)CCO.
What is the InChIKey of 3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is UEMLOHMAYQXOFW-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-16(5-6-17)9-10(8-14)13(18)15-11-3-2-4-12(7-11)22(19,20)21/h2-4,7,9,17H,5-6H2,1H3,(H,15,18)(H,19,20,21)/b10-9-.
What are the key properties of 3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 325.35 g/mol, XLogP of 0.20, 6 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-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).