2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile

C18H12N2O2S — CID 54401194

IUPAC2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccnc2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H12N2O2S/c19-13-16(23(21,22)15-6-2-1-3-7-15)12-14-10-11-20-18-9-5-4-8-17(14)18/h1-12H
InChIKeyVNNREZAMUUKOEG-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.57
Rot. Bonds3

About 2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile

2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile (PubChem CID 54401194) has the molecular formula C18H12N2O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile
PubChem CID54401194
Molecular FormulaC18H12N2O2S
Molecular Weight320.37 g/mol
Exact Mass320.06
IUPAC Name2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccnc2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H12N2O2S/c19-13-16(23(21,22)15-6-2-1-3-7-15)12-14-10-11-20-18-9-5-4-8-17(14)18/h1-12H
InChIKeyVNNREZAMUUKOEG-UHFFFAOYSA-N
XLogP3.57
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 970119
methyl 2-cyano-3-quinolin-4-ylprop-2-enoate
CID 91169635
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide
CID 24992577
2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
CID 2739774
(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
CID 22243769
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 1193897
(E)-3-quinolin-4-yl-2-thiophen-2-ylprop-2-enenitrile
CID 11964707
(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 978051
2-(benzenesulfonyl)-3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178368
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4175391

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile (CID 54401194) is 2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile is N#CC(=Cc1ccnc2ccccc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile?
The InChIKey is VNNREZAMUUKOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S/c19-13-16(23(21,22)15-6-2-1-3-7-15)12-14-10-11-20-18-9-5-4-8-17(14)18/h1-12H.
What are the key properties of 2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile?
2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile has a molecular weight of 320.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile is sourced from PubChem (CID 54401194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).