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

C19H18N4O3S — CID 108834733

IUPAC4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESN#C/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H18N4O3S/c20-12-15(13-22-16-7-9-17(10-8-16)27(21,25)26)19(24)23-11-3-5-14-4-1-2-6-18(14)23/h1-2,4,6-10,13,22H,3,5,11H2,(H2,21,25,26)/b15-13-
InChIKeyHHOFSCRMWVOGOS-SQFISAMPSA-N
MW382.45 g/mol
LogP2.13
Rot. Bonds4

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

4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 108834733) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID108834733
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESN#C/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H18N4O3S/c20-12-15(13-22-16-7-9-17(10-8-16)27(21,25)26)19(24)23-11-3-5-14-4-1-2-6-18(14)23/h1-2,4,6-10,13,22H,3,5,11H2,(H2,21,25,26)/b15-13-
InChIKeyHHOFSCRMWVOGOS-SQFISAMPSA-N
XLogP2.13
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.13
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]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]methyl]benzenesulfonamide
CID 108834809
(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-(4-ethylanilino)prop-2-enenitrile
CID 108834827
methyl 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108834880
(Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834967
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile
CID 108834661
4-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzenesulfonamide
CID 108862208
(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-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834761
2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108834743
(Z)-3-(2,4-dichloroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834698

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]benzenesulfonamide?
The IUPAC name of 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 108834733) is 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is N#C/C(=C/Nc1ccc(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]benzenesulfonamide?
The InChIKey is HHOFSCRMWVOGOS-SQFISAMPSA-N. The full InChI is InChI=1S/C19H18N4O3S/c20-12-15(13-22-16-7-9-17(10-8-16)27(21,25)26)19(24)23-11-3-5-14-4-1-2-6-18(14)23/h1-2,4,6-10,13,22H,3,5,11H2,(H2,21,25,26)/b15-13-.
What are the key properties of 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 382.45 g/mol, XLogP of 2.13, 4 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]benzenesulfonamide is sourced from PubChem (CID 108834733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).