3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid

C16H14N4O4S — CID 108817923

IUPAC3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/Nc1cccc(S(=O)(=O)O)c1)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C16H14N4O4S/c17-9-11(16(21)20-13-6-4-12(18)5-7-13)10-19-14-2-1-3-15(8-14)25(22,23)24/h1-8,10,19H,18H2,(H,20,21)(H,22,23,24)/b11-10-
InChIKeyDUQLOAGIXGSPKD-KHPPLWFESA-N
MW358.38 g/mol
LogP1.97
Rot. Bonds5

About 3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid

3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid (PubChem CID 108817923) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is 3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
PubChem CID108817923
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/Nc1cccc(S(=O)(=O)O)c1)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C16H14N4O4S/c17-9-11(16(21)20-13-6-4-12(18)5-7-13)10-19-14-2-1-3-15(8-14)25(22,23)24/h1-8,10,19H,18H2,(H,20,21)(H,22,23,24)/b11-10-
InChIKeyDUQLOAGIXGSPKD-KHPPLWFESA-N
XLogP1.97
TPSA145.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819038
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819651
(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108818057
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819478
4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819176
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825007
3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819512
(Z)-N-(4-aminophenyl)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108818132
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
4-[[(Z)-2-cyano-3-(3,4-dimethylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819202

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid (CID 108817923) is 3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid is N#C/C(=C/Nc1cccc(S(=O)(=O)O)c1)C(=O)Nc1ccc(N)cc1.
What is the InChIKey of 3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The InChIKey is DUQLOAGIXGSPKD-KHPPLWFESA-N. The full InChI is InChI=1S/C16H14N4O4S/c17-9-11(16(21)20-13-6-4-12(18)5-7-13)10-19-14-2-1-3-15(8-14)25(22,23)24/h1-8,10,19H,18H2,(H,20,21)(H,22,23,24)/b11-10-.
What are the key properties of 3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid has a molecular weight of 358.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108817923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).