3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid

C16H18N4O5S — CID 108816410

IUPAC3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid
SMILESCS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H18N4O5S/c1-26(24,25)20-7-5-19(6-8-20)11-13(10-17)15(21)18-14-4-2-3-12(9-14)16(22)23/h2-4,9,11H,5-8H2,1H3,(H,18,21)(H,22,23)/b13-11-
InChIKeyKMTGADAVFIMCFN-QBFSEMIESA-N
MW378.41 g/mol
LogP0.31
Rot. Bonds5

About 3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid

3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 108816410) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID108816410
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid
SMILESCS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H18N4O5S/c1-26(24,25)20-7-5-19(6-8-20)11-13(10-17)15(21)18-14-4-2-3-12(9-14)16(22)23/h2-4,9,11H,5-8H2,1H3,(H,18,21)(H,22,23)/b13-11-
InChIKeyKMTGADAVFIMCFN-QBFSEMIESA-N
XLogP0.31
TPSA130.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.31
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'}

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Related Compounds

(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108856953
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108827595
3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816172
3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108816217
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108856955
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108852104
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108856716
3-[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816178
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853223
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108843166

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid (CID 108816410) is 3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid is CS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is KMTGADAVFIMCFN-QBFSEMIESA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-26(24,25)20-7-5-19(6-8-20)11-13(10-17)15(21)18-14-4-2-3-12(9-14)16(22)23/h2-4,9,11H,5-8H2,1H3,(H,18,21)(H,22,23)/b13-11-.
What are the key properties of 3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 378.41 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).