(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide

C15H17N5O5S — CID 108853223

IUPAC(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
SMILESCS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H17N5O5S/c1-26(24,25)19-8-6-18(7-9-19)11-12(10-16)15(21)17-13-2-4-14(5-3-13)20(22)23/h2-5,11H,6-9H2,1H3,(H,17,21)/b12-11-
InChIKeyWDXAIBJYJJAVNP-QXMHVHEDSA-N
MW379.40 g/mol
LogP0.52
Rot. Bonds5

About (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 108853223) has the molecular formula C15H17N5O5S and a molecular weight of 379.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
PubChem CID108853223
Molecular FormulaC15H17N5O5S
Molecular Weight379.40 g/mol
Exact Mass379.10
IUPAC Name(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
SMILESCS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H17N5O5S/c1-26(24,25)19-8-6-18(7-9-19)11-12(10-16)15(21)17-13-2-4-14(5-3-13)20(22)23/h2-5,11H,6-9H2,1H3,(H,17,21)/b12-11-
InChIKeyWDXAIBJYJJAVNP-QXMHVHEDSA-N
XLogP0.52
TPSA136.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108827595
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108852104
(Z)-2-cyano-3-morpholin-4-yl-N-(4-nitrophenyl)prop-2-enamide
CID 108852937
(Z)-2-cyano-N-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108853152
(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853010
3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108816410
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108856953
(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108852902
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108843166
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853278
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide
CID 108852001
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 98348176

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide (CID 108853223) is (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide is CS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is WDXAIBJYJJAVNP-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H17N5O5S/c1-26(24,25)19-8-6-18(7-9-19)11-12(10-16)15(21)17-13-2-4-14(5-3-13)20(22)23/h2-5,11H,6-9H2,1H3,(H,17,21)/b12-11-.
What are the key properties of (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 379.40 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).