2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide

C21H21ClN2OS — CID 4182262

IUPAC2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
SMILESCC(C)CCNC(=O)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C21H21ClN2OS/c1-14(2)11-12-23-21(25)18-13-20(24-19-6-4-3-5-17(18)19)26-16-9-7-15(22)8-10-16/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)
InChIKeyWTMGYZRNHDEZCN-UHFFFAOYSA-N
MW384.93 g/mol
LogP5.82
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide

2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide (PubChem CID 4182262) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
PubChem CID4182262
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
SMILESCC(C)CCNC(=O)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C21H21ClN2OS/c1-14(2)11-12-23-21(25)18-13-20(24-19-6-4-3-5-17(18)19)26-16-9-7-15(22)8-10-16/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)
InChIKeyWTMGYZRNHDEZCN-UHFFFAOYSA-N
XLogP5.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4077347
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 4182269
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 4176110
2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide
CID 4255716
N-(3-methylbutyl)-2-phenylquinoline-4-carboxamide
CID 757603
N-[2-(4-methylphenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 3491620
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide
CID 4182268
N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4053177
N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123222
2-(4-ethylphenyl)sulfanyl-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 5123542
N-cyclopropyl-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 5216224
N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 5216223

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide (CID 4182262) is 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide is CC(C)CCNC(=O)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide?
The InChIKey is WTMGYZRNHDEZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c1-14(2)11-12-23-21(25)18-13-20(24-19-6-4-3-5-17(18)19)26-16-9-7-15(22)8-10-16/h3-10,13-14H,11-12H2,1-2H3,(H,23,25).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide?
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide has a molecular weight of 384.93 g/mol, XLogP of 5.82, 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-(3-methylbutyl)quinoline-4-carboxamide is sourced from PubChem (CID 4182262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).