3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid

C17H14ClN3O4S — CID 108849898

IUPAC3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H14ClN3O4S/c1-11-5-6-13(18)7-16(11)21-17(22)12(9-19)10-20-14-3-2-4-15(8-14)26(23,24)25/h2-8,10,20H,1H3,(H,21,22)(H,23,24,25)/b12-10-
InChIKeyREBLFSUFIJPWAX-BENRWUELSA-N
MW391.84 g/mol
LogP3.35
Rot. Bonds5

About 3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid

3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid (PubChem CID 108849898) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is 3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
PubChem CID108849898
Molecular FormulaC17H14ClN3O4S
Molecular Weight391.84 g/mol
Exact Mass391.04
IUPAC Name3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H14ClN3O4S/c1-11-5-6-13(18)7-16(11)21-17(22)12(9-19)10-20-14-3-2-4-15(8-14)26(23,24)25/h2-8,10,20H,1H3,(H,21,22)(H,23,24,25)/b12-10-
InChIKeyREBLFSUFIJPWAX-BENRWUELSA-N
XLogP3.35
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 53.35
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

3-[[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825380
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825007
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108849985
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,3-dimethylanilino)prop-2-enamide
CID 108850000
3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]benzenesulfonic acid
CID 108824634
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849901
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858549
4-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819210
3-[[(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819428
3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108817923
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid (CID 108849898) is 3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid is Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The InChIKey is REBLFSUFIJPWAX-BENRWUELSA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c1-11-5-6-13(18)7-16(11)21-17(22)12(9-19)10-20-14-3-2-4-15(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)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid has a molecular weight of 391.84 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108849898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).