(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide

C18H24N4O3S — CID 108829823

IUPAC(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)N2CCN(/C=C(/C#N)C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C18H24N4O3S/c1-14(2)20-18(23)16(12-19)13-21-8-10-22(11-9-21)26(24,25)17-6-4-15(3)5-7-17/h4-7,13-14H,8-11H2,1-3H3,(H,20,23)/b16-13-
InChIKeyHHTVUHXUBYRZMB-SSZFMOIBSA-N
MW376.48 g/mol
LogP1.23
Rot. Bonds5

About (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide

(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide (PubChem CID 108829823) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide
PubChem CID108829823
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)N2CCN(/C=C(/C#N)C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C18H24N4O3S/c1-14(2)20-18(23)16(12-19)13-21-8-10-22(11-9-21)26(24,25)17-6-4-15(3)5-7-17/h4-7,13-14H,8-11H2,1-3H3,(H,20,23)/b16-13-
InChIKeyHHTVUHXUBYRZMB-SSZFMOIBSA-N
XLogP1.23
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.23
H-Bond Donors ≤ 51
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'}

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Related Compounds

(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108843541
(Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862128
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108856955
(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815679
(Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108837251
ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate
CID 108827224
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847266
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide
CID 108820512
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-propan-2-ylprop-2-enamide;hydrochloride
CID 108829748
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854343
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840967
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825732

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide (CID 108829823) is (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide is Cc1ccc(S(=O)(=O)N2CCN(/C=C(/C#N)C(=O)NC(C)C)CC2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide?
The InChIKey is HHTVUHXUBYRZMB-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-14(2)20-18(23)16(12-19)13-21-8-10-22(11-9-21)26(24,25)17-6-4-15(3)5-7-17/h4-7,13-14H,8-11H2,1-3H3,(H,20,23)/b16-13-.
What are the key properties of (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide?
(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide has a molecular weight of 376.48 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108829823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).