4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

C17H14BrN3O4S — CID 108819335

IUPAC4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESCc1cc(Br)ccc1N/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H14BrN3O4S/c1-11-8-13(18)2-7-16(11)20-10-12(9-19)17(22)21-14-3-5-15(6-4-14)26(23,24)25/h2-8,10,20H,1H3,(H,21,22)(H,23,24,25)/b12-10-
InChIKeyVKFXZAOQVXKCSF-BENRWUELSA-N
MW436.29 g/mol
LogP3.46
Rot. Bonds5

About 4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819335) has the molecular formula C17H14BrN3O4S and a molecular weight of 436.29 g/mol. Its IUPAC name is 4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819335
Molecular FormulaC17H14BrN3O4S
Molecular Weight436.29 g/mol
Exact Mass434.99
IUPAC Name4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESCc1cc(Br)ccc1N/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H14BrN3O4S/c1-11-8-13(18)2-7-16(11)20-10-12(9-19)17(22)21-14-3-5-15(6-4-14)26(23,24)25/h2-8,10,20H,1H3,(H,21,22)(H,23,24,25)/b12-10-
InChIKeyVKFXZAOQVXKCSF-BENRWUELSA-N
XLogP3.46
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819210
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858758
4-[[(Z)-2-cyano-3-(3,4-dimethylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819202
3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819524
4-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819038
4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819347
(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815980
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850937
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823064
3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817843
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859947
4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819176

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (CID 108819335) is 4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is Cc1cc(Br)ccc1N/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is VKFXZAOQVXKCSF-BENRWUELSA-N. The full InChI is InChI=1S/C17H14BrN3O4S/c1-11-8-13(18)2-7-16(11)20-10-12(9-19)17(22)21-14-3-5-15(6-4-14)26(23,24)25/h2-8,10,20H,1H3,(H,21,22)(H,23,24,25)/b12-10-.
What are the key properties of 4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 436.29 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).