2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide

C24H25ClN2OS — CID 124772788

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C24H25ClN2OS/c1-15-6-5-9-21(16(15)2)27-24(28)20-14-23(26-22-8-4-3-7-19(20)22)29-18-12-10-17(25)11-13-18/h3-4,7-8,10-16,21H,5-6,9H2,1-2H3,(H,27,28)/t15-,16+,21-/m1/s1
InChIKeyGVEIBXSAKYLCPX-VWKPWSFCSA-N
MW425.00 g/mol
LogP6.59
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide

2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide (PubChem CID 124772788) has the molecular formula C24H25ClN2OS and a molecular weight of 425.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide
PubChem CID124772788
Molecular FormulaC24H25ClN2OS
Molecular Weight425.00 g/mol
Exact Mass424.14
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C24H25ClN2OS/c1-15-6-5-9-21(16(15)2)27-24(28)20-14-23(26-22-8-4-3-7-19(20)22)29-18-12-10-17(25)11-13-18/h3-4,7-8,10-16,21H,5-6,9H2,1-2H3,(H,27,28)/t15-,16+,21-/m1/s1
InChIKeyGVEIBXSAKYLCPX-VWKPWSFCSA-N
XLogP6.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.00
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)quinoline-4-carboxamide
CID 22421378
2-(4-chlorophenyl)sulfanyl-N-(2-methylcyclohexyl)quinoline-4-carboxamide
CID 22421377
N-(2,3-dimethylcyclohexyl)-2-phenylquinoline-4-carboxamide
CID 5141902
N-cyclopropyl-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 5216224
N-cyclopentyl-2-(4-fluorophenyl)sulfanylquinoline-4-carboxamide
CID 4185757
N-(2,3-dimethylcyclohexyl)-2-(2-methylanilino)quinoline-4-carboxamide
CID 20854511
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 92695624
N-[(1R,2S)-2-methylcyclohexyl]-2-[2-(trifluoromethyl)phenyl]sulfanylquinoline-4-carboxamide
CID 92696494
2,5-dichloro-N-(2,3-dimethylcyclohexyl)benzamide
CID 43007916
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 4182262
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 92660908
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 4182269

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide (CID 124772788) is 2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide?
The InChIKey is GVEIBXSAKYLCPX-VWKPWSFCSA-N. The full InChI is InChI=1S/C24H25ClN2OS/c1-15-6-5-9-21(16(15)2)27-24(28)20-14-23(26-22-8-4-3-7-19(20)22)29-18-12-10-17(25)11-13-18/h3-4,7-8,10-16,21H,5-6,9H2,1-2H3,(H,27,28)/t15-,16+,21-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide?
2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide has a molecular weight of 425.00 g/mol, XLogP of 6.59, 4 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-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide is sourced from PubChem (CID 124772788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).