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

C17H15N3O4S2 — CID 108819176

IUPAC4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCSc1cccc(N/C=C(/C#N)C(=O)Nc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C17H15N3O4S2/c1-25-15-4-2-3-14(9-15)19-11-12(10-18)17(21)20-13-5-7-16(8-6-13)26(22,23)24/h2-9,11,19H,1H3,(H,20,21)(H,22,23,24)/b12-11-
InChIKeyQQBUIEMOTQGMFO-QXMHVHEDSA-N
MW389.46 g/mol
LogP3.11
Rot. Bonds6

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

4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819176) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819176
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCSc1cccc(N/C=C(/C#N)C(=O)Nc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C17H15N3O4S2/c1-25-15-4-2-3-14(9-15)19-11-12(10-18)17(21)20-13-5-7-16(8-6-13)26(22,23)24/h2-9,11,19H,1H3,(H,20,21)(H,22,23,24)/b12-11-
InChIKeyQQBUIEMOTQGMFO-QXMHVHEDSA-N
XLogP3.11
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.11
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-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108818057
4-[[(Z)-2-cyano-3-(3,4-dimethylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819202
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108815087
3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108817923
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825887
4-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819038
4-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819227
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825141
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108859491
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108818841
4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819347
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819651

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid (CID 108819176) is 4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid is CSc1cccc(N/C=C(/C#N)C(=O)Nc2ccc(S(=O)(=O)O)cc2)c1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is QQBUIEMOTQGMFO-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-25-15-4-2-3-14(9-15)19-11-12(10-18)17(21)20-13-5-7-16(8-6-13)26(22,23)24/h2-9,11,19H,1H3,(H,20,21)(H,22,23,24)/b12-11-.
What are the key properties of 4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 389.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).