3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide

C18H21ClN2O5S2 — CID 42448515

IUPAC3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide
SMILESCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)ccc21
InChIInChI=1S/C18H21ClN2O5S2/c1-3-27(22,23)21-10-4-5-13-11-14(6-8-17(13)21)20-28(24,25)15-7-9-18(26-2)16(19)12-15/h6-9,11-12,20H,3-5,10H2,1-2H3
InChIKeyBMRUQFRDZZBQMO-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.25
Rot. Bonds6

About 3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide

3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide (PubChem CID 42448515) has the molecular formula C18H21ClN2O5S2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide
PubChem CID42448515
Molecular FormulaC18H21ClN2O5S2
Molecular Weight444.96 g/mol
Exact Mass444.06
IUPAC Name3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide
SMILESCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)ccc21
InChIInChI=1S/C18H21ClN2O5S2/c1-3-27(22,23)21-10-4-5-13-11-14(6-8-17(13)21)20-28(24,25)15-7-9-18(26-2)16(19)12-15/h6-9,11-12,20H,3-5,10H2,1-2H3
InChIKeyBMRUQFRDZZBQMO-UHFFFAOYSA-N
XLogP3.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide with MolForge

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Related Compounds

3-chloro-4-methyl-N-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 42448468
3-chloro-N-(1-ethyl-2-oxo-3H-indol-5-yl)-4-methoxybenzenesulfonamide
CID 41342461
4-methoxy-3-methyl-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 43955843
4-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzenesulfonamide
CID 20963050
3-chloro-N-(4-ethylsulfonylphenyl)-4-methoxybenzenesulfonamide
CID 39829723
N-[4-[(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 27656182
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 20963062
4-methoxy-N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 27443628
4-methoxy-3-methyl-N-(1-propanoyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 27604917
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-3-chloro-4-methoxybenzenesulfonamide
CID 42448544
1-(3-chlorobenzoyl)-N-(3-chloro-4-methoxyphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248242
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,4-dimethylbenzenesulfonamide
CID 27656188

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide (CID 42448515) is 3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide is CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)ccc21.
What is the InChIKey of 3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide?
The InChIKey is BMRUQFRDZZBQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S2/c1-3-27(22,23)21-10-4-5-13-11-14(6-8-17(13)21)20-28(24,25)15-7-9-18(26-2)16(19)12-15/h6-9,11-12,20H,3-5,10H2,1-2H3.
What are the key properties of 3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide?
3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide has a molecular weight of 444.96 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 42448515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).