4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide

C19H27ClN2O3S — CID 55675965

IUPAC4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide
SMILESCC1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C2CCCCC12
InChIInChI=1S/C19H27ClN2O3S/c1-13-10-11-22(18-7-5-4-6-15(13)18)19(23)16-12-14(8-9-17(16)20)26(24,25)21(2)3/h8-9,12-13,15,18H,4-7,10-11H2,1-3H3
InChIKeyRRZMRHDLDFMDNJ-UHFFFAOYSA-N
MW398.96 g/mol
LogP3.63
Rot. Bonds3

About 4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide

4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide (PubChem CID 55675965) has the molecular formula C19H27ClN2O3S and a molecular weight of 398.96 g/mol. Its IUPAC name is 4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide
PubChem CID55675965
Molecular FormulaC19H27ClN2O3S
Molecular Weight398.96 g/mol
Exact Mass398.14
IUPAC Name4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide
SMILESCC1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C2CCCCC12
InChIInChI=1S/C19H27ClN2O3S/c1-13-10-11-22(18-7-5-4-6-15(13)18)19(23)16-12-14(8-9-17(16)20)26(24,25)21(2)3/h8-9,12-13,15,18H,4-7,10-11H2,1-3H3
InChIKeyRRZMRHDLDFMDNJ-UHFFFAOYSA-N
XLogP3.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azetidine-1-carbonyl)-4-chloro-N,N-dimethylbenzenesulfonamide
CID 78802366
4-chloro-N-methyl-3-(2-methylpiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 55331996
(3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 107999426
(5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 61289860
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
2-chloro-N-cyclopentyl-5-(dimethylsulfamoyl)benzamide
CID 26413035
(2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 39977041
4-chloro-3-(2,3-dimethylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65397198
(2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 41273093
4-chloro-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 65376127
[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878762
2-chloro-N-(cyclohexylmethyl)-5-(dimethylsulfamoyl)-N-methylbenzamide
CID 36520929

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide (CID 55675965) is 4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide is CC1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C2CCCCC12.
What is the InChIKey of 4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide?
The InChIKey is RRZMRHDLDFMDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3S/c1-13-10-11-22(18-7-5-4-6-15(13)18)19(23)16-12-14(8-9-17(16)20)26(24,25)21(2)3/h8-9,12-13,15,18H,4-7,10-11H2,1-3H3.
What are the key properties of 4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide?
4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide has a molecular weight of 398.96 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 55675965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).