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

C16H18N4O5S — CID 108840987

IUPAC4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\Nc2ccc(S(=O)(=O)O)cc2)CC1
InChIInChI=1S/C16H18N4O5S/c1-12(21)19-6-8-20(9-7-19)16(22)13(10-17)11-18-14-2-4-15(5-3-14)26(23,24)25/h2-5,11,18H,6-9H2,1H3,(H,23,24,25)/b13-11-
InChIKeyXLBPVVUMSKDRMQ-QBFSEMIESA-N
MW378.41 g/mol
LogP0.44
Rot. Bonds4

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

4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid (PubChem CID 108840987) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
PubChem CID108840987
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\Nc2ccc(S(=O)(=O)O)cc2)CC1
InChIInChI=1S/C16H18N4O5S/c1-12(21)19-6-8-20(9-7-19)16(22)13(10-17)11-18-14-2-4-15(5-3-14)26(23,24)25/h2-5,11,18H,6-9H2,1H3,(H,23,24,25)/b13-11-
InChIKeyXLBPVVUMSKDRMQ-QBFSEMIESA-N
XLogP0.44
TPSA130.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.44
H-Bond Donors ≤ 52
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'}

Analyze 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108840986
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-methoxyanilino)prop-2-enenitrile
CID 108841012
2-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108841138
4-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzenesulfonamide
CID 108862208
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2,6-dimethylanilino)prop-2-enenitrile
CID 108841271
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(3-methylanilino)prop-2-enenitrile
CID 108841093
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832133
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
3-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108831700
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile
CID 108841052

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid (CID 108840987) is 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid is CC(=O)N1CCN(C(=O)/C(C#N)=C\Nc2ccc(S(=O)(=O)O)cc2)CC1.
What is the InChIKey of 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The InChIKey is XLBPVVUMSKDRMQ-QBFSEMIESA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-12(21)19-6-8-20(9-7-19)16(22)13(10-17)11-18-14-2-4-15(5-3-14)26(23,24)25/h2-5,11,18H,6-9H2,1H3,(H,23,24,25)/b13-11-.
What are the key properties of 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid has a molecular weight of 378.41 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108840987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).