3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid

C16H11Cl2N3O4S — CID 108825007

IUPAC3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/Nc1cccc(S(=O)(=O)O)c1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H11Cl2N3O4S/c17-13-5-2-6-14(15(13)18)21-16(22)10(8-19)9-20-11-3-1-4-12(7-11)26(23,24)25/h1-7,9,20H,(H,21,22)(H,23,24,25)/b10-9-
InChIKeyHQPZRCJRKRFESQ-KTKRTIGZSA-N
MW412.25 g/mol
LogP3.70
Rot. Bonds5

About 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid

3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid (PubChem CID 108825007) has the molecular formula C16H11Cl2N3O4S and a molecular weight of 412.25 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
PubChem CID108825007
Molecular FormulaC16H11Cl2N3O4S
Molecular Weight412.25 g/mol
Exact Mass410.98
IUPAC Name3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/Nc1cccc(S(=O)(=O)O)c1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H11Cl2N3O4S/c17-13-5-2-6-14(15(13)18)21-16(22)10(8-19)9-20-11-3-1-4-12(7-11)26(23,24)25/h1-7,9,20H,(H,21,22)(H,23,24,25)/b10-9-
InChIKeyHQPZRCJRKRFESQ-KTKRTIGZSA-N
XLogP3.70
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 53.70
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'}

Analyze 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid with MolForge

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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)-3-(2-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819428
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108824998
3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108849898
3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]benzenesulfonic acid
CID 108824634
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825141
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108817923
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825271
3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819478
3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819507
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-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid (CID 108825007) is 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid is N#C/C(=C/Nc1cccc(S(=O)(=O)O)c1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The InChIKey is HQPZRCJRKRFESQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H11Cl2N3O4S/c17-13-5-2-6-14(15(13)18)21-16(22)10(8-19)9-20-11-3-1-4-12(7-11)26(23,24)25/h1-7,9,20H,(H,21,22)(H,23,24,25)/b10-9-.
What are the key properties of 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid has a molecular weight of 412.25 g/mol, XLogP of 3.70, 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-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108825007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).