(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide

C17H22N4O3S — CID 108820512

IUPAC(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H22N4O3S/c1-2-8-19-17(22)15(13-18)14-20-9-11-21(12-10-20)25(23,24)16-6-4-3-5-7-16/h3-7,14H,2,8-12H2,1H3,(H,19,22)/b15-14-
InChIKeyPYTBEHVZKAKPSO-PFONDFGASA-N
MW362.46 g/mol
LogP0.93
Rot. Bonds6

About (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide

(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide (PubChem CID 108820512) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide
PubChem CID108820512
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H22N4O3S/c1-2-8-19-17(22)15(13-18)14-20-9-11-21(12-10-20)25(23,24)16-6-4-3-5-7-16/h3-7,14H,2,8-12H2,1H3,(H,19,22)/b15-14-
InChIKeyPYTBEHVZKAKPSO-PFONDFGASA-N
XLogP0.93
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.93
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)-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)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108837251
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-propylprop-2-enamide
CID 108820196
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841713
(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815679
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825732
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide
CID 108820341
(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide
CID 108829823
2-cyano-3-morpholin-4-yl-N-propylprop-2-enamide
CID 71946765
methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108820514
ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate
CID 108827224

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide?
The IUPAC name of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide (CID 108820512) is (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide?
The canonical SMILES for (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C\N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide?
The InChIKey is PYTBEHVZKAKPSO-PFONDFGASA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-2-8-19-17(22)15(13-18)14-20-9-11-21(12-10-20)25(23,24)16-6-4-3-5-7-16/h3-7,14H,2,8-12H2,1H3,(H,19,22)/b15-14-.
What are the key properties of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide?
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide has a molecular weight of 362.46 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide is sourced from PubChem (CID 108820512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).