2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide

C24H23ClN2OS — CID 4182268

IUPAC2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C24H23ClN2OS/c25-18-10-12-19(13-11-18)29-23-16-21(20-8-4-5-9-22(20)27-23)24(28)26-15-14-17-6-2-1-3-7-17/h4-6,8-13,16H,1-3,7,14-15H2,(H,26,28)
InChIKeyNLSWLZYRMCBTKJ-UHFFFAOYSA-N
MW422.98 g/mol
LogP6.66
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide

2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide (PubChem CID 4182268) has the molecular formula C24H23ClN2OS and a molecular weight of 422.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide
PubChem CID4182268
Molecular FormulaC24H23ClN2OS
Molecular Weight422.98 g/mol
Exact Mass422.12
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C24H23ClN2OS/c25-18-10-12-19(13-11-18)29-23-16-21(20-8-4-5-9-22(20)27-23)24(28)26-15-14-17-6-2-1-3-7-17/h4-6,8-13,16H,1-3,7,14-15H2,(H,26,28)
InChIKeyNLSWLZYRMCBTKJ-UHFFFAOYSA-N
XLogP6.66
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.98
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(cyclopenten-1-yl)ethyl]quinoline-4-carboxamide
CID 103842397
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 4176110
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 4182262
2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide
CID 4255716
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 4182269
N-[2-(4-methylphenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 3491620
2,4-dichloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835962
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide
CID 995074
N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4077347
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1000937
2-(3-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ium-1-ylethyl)quinoline-4-carboxamide
CID 4574005
N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123222

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide (CID 4182268) is 2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide is O=C(NCCC1=CCCCC1)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide?
The InChIKey is NLSWLZYRMCBTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2OS/c25-18-10-12-19(13-11-18)29-23-16-21(20-8-4-5-9-22(20)27-23)24(28)26-15-14-17-6-2-1-3-7-17/h4-6,8-13,16H,1-3,7,14-15H2,(H,26,28).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide?
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide has a molecular weight of 422.98 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 4182268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).