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

C17H14IN3O4S — CID 108819524

IUPAC3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCc1cc(I)ccc1N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H14IN3O4S/c1-11-7-13(18)5-6-16(11)20-10-12(9-19)17(22)21-14-3-2-4-15(8-14)26(23,24)25/h2-8,10,20H,1H3,(H,21,22)(H,23,24,25)/b12-10-
InChIKeyMYMYRNJLFCNDJG-BENRWUELSA-N
MW483.29 g/mol
LogP3.30
Rot. Bonds5

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

3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819524) has the molecular formula C17H14IN3O4S and a molecular weight of 483.29 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819524
Molecular FormulaC17H14IN3O4S
Molecular Weight483.29 g/mol
Exact Mass482.97
IUPAC Name3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCc1cc(I)ccc1N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H14IN3O4S/c1-11-7-13(18)5-6-16(11)20-10-12(9-19)17(22)21-14-3-2-4-15(8-14)26(23,24)25/h2-8,10,20H,1H3,(H,21,22)(H,23,24,25)/b12-10-
InChIKeyMYMYRNJLFCNDJG-BENRWUELSA-N
XLogP3.30
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.29
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819688
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819646
3-[[(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819428
4-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819210
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
4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819335
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108849898
(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108826607
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819651

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid (CID 108819524) is 3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid is Cc1cc(I)ccc1N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is MYMYRNJLFCNDJG-BENRWUELSA-N. The full InChI is InChI=1S/C17H14IN3O4S/c1-11-7-13(18)5-6-16(11)20-10-12(9-19)17(22)21-14-3-2-4-15(8-14)26(23,24)25/h2-8,10,20H,1H3,(H,21,22)(H,23,24,25)/b12-10-.
What are the key properties of 3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 483.29 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).