4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide

C20H20N4O3S — CID 108834809

IUPAC4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H20N4O3S/c21-12-17(14-23-13-15-7-9-18(10-8-15)28(22,26)27)20(25)24-11-3-5-16-4-1-2-6-19(16)24/h1-2,4,6-10,14,23H,3,5,11,13H2,(H2,22,26,27)/b17-14-
InChIKeyAJAAQAQQMLPXJK-VKAVYKQESA-N
MW396.47 g/mol
LogP1.81
Rot. Bonds5

About 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide

4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide (PubChem CID 108834809) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
PubChem CID108834809
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H20N4O3S/c21-12-17(14-23-13-15-7-9-18(10-8-15)28(22,26)27)20(25)24-11-3-5-16-4-1-2-6-19(16)24/h1-2,4,6-10,14,23H,3,5,11,13H2,(H2,22,26,27)/b17-14-
InChIKeyAJAAQAQQMLPXJK-VKAVYKQESA-N
XLogP1.81
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
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 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide with MolForge

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Related Compounds

4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 108834733
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108834824
(Z)-3-[(4-chlorophenyl)methylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834727
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108834827
N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108834924
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethylamino]prop-2-enenitrile
CID 108834895
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-morpholin-4-ylethylamino)prop-2-enenitrile
CID 108834790
4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
CID 108863908
(Z)-3-(4-chloroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834784
(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
(Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834898

Frequently Asked Questions

What is the IUPAC name of 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide (CID 108834809) is 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide is N#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide?
The InChIKey is AJAAQAQQMLPXJK-VKAVYKQESA-N. The full InChI is InChI=1S/C20H20N4O3S/c21-12-17(14-23-13-15-7-9-18(10-8-15)28(22,26)27)20(25)24-11-3-5-16-4-1-2-6-19(16)24/h1-2,4,6-10,14,23H,3,5,11,13H2,(H2,22,26,27)/b17-14-.
What are the key properties of 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide?
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 108834809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).