N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide

C19H20Cl2N2O3S — CID 25497877

IUPACN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N2O3S/c1-12(16-7-6-15(20)11-17(16)21)22-19(24)14-5-8-18-13(10-14)4-3-9-23(18)27(2,25)26/h5-8,10-12H,3-4,9H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyGLVBIGJEUIRNLI-LBPRGKRZSA-N
MW427.35 g/mol
LogP4.20
Rot. Bonds4

About N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide

N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 25497877) has the molecular formula C19H20Cl2N2O3S and a molecular weight of 427.35 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID25497877
Molecular FormulaC19H20Cl2N2O3S
Molecular Weight427.35 g/mol
Exact Mass426.06
IUPAC NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N2O3S/c1-12(16-7-6-15(20)11-17(16)21)22-19(24)14-5-8-18-13(10-14)4-3-9-23(18)27(2,25)26/h5-8,10-12H,3-4,9H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyGLVBIGJEUIRNLI-LBPRGKRZSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide with MolForge

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Related Compounds

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-methylsulfonylbenzamide
CID 9441444
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43073936
1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 100770223
N-[(1S)-1-(4-chlorophenyl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 40811861
N-(2-aminoethyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119382985
N-(3-amino-2-methylpropyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119995968
N-(3-chloro-4-cyanophenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 26700840
4-amino-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 43101350
N-(1-amino-2,3-dimethylbutan-2-yl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119606454
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119501128
N-benzhydryl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 8777596
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119501127

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 25497877) is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is GLVBIGJEUIRNLI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3S/c1-12(16-7-6-15(20)11-17(16)21)22-19(24)14-5-8-18-13(10-14)4-3-9-23(18)27(2,25)26/h5-8,10-12H,3-4,9H2,1-2H3,(H,22,24)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 427.35 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 25497877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).