(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile

C23H24N4O3S — CID 108835025

IUPAC(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H24N4O3S/c24-17-20(23(28)27-12-6-8-19-7-4-5-11-22(19)27)18-25-13-15-26(16-14-25)31(29,30)21-9-2-1-3-10-21/h1-5,7,9-11,18H,6,8,12-16H2/b20-18-
InChIKeyCTYFYHJDYHLKPZ-ZZEZOPTASA-N
MW436.54 g/mol
LogP2.38
Rot. Bonds4

About (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile

(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (PubChem CID 108835025) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
PubChem CID108835025
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H24N4O3S/c24-17-20(23(28)27-12-6-8-19-7-4-5-11-22(19)27)18-25-13-15-26(16-14-25)31(29,30)21-9-2-1-3-10-21/h1-5,7,9-11,18H,6,8,12-16H2/b20-18-
InChIKeyCTYFYHJDYHLKPZ-ZZEZOPTASA-N
XLogP2.38
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.38
H-Bond Donors ≤ 50
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'}

Analyze (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile with MolForge

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Related Compounds

(Z)-3-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834941
1-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108834944
ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108834975
4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 108834733
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834974
2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108834743
(Z)-3-(4-chloroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834784
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
CID 108834809
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide
CID 108820512
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile
CID 108834678
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-fluoroanilino)prop-2-enenitrile
CID 108834813
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108834824

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (CID 108835025) is (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is N#C/C(=C/N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The InChIKey is CTYFYHJDYHLKPZ-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H24N4O3S/c24-17-20(23(28)27-12-6-8-19-7-4-5-11-22(19)27)18-25-13-15-26(16-14-25)31(29,30)21-9-2-1-3-10-21/h1-5,7,9-11,18H,6,8,12-16H2/b20-18-.
What are the key properties of (Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile has a molecular weight of 436.54 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 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-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108835025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).