3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide

C17H18ClFN2O4S2 — CID 16926544

IUPAC3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2C1
InChIInChI=1S/C17H18ClFN2O4S2/c1-2-26(22,23)21-8-7-12-3-4-14(9-13(12)11-21)20-27(24,25)15-5-6-17(19)16(18)10-15/h3-6,9-10,20H,2,7-8,11H2,1H3
InChIKeyAEYCWPGMUBDELK-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.99
Rot. Bonds5

About 3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide

3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide (PubChem CID 16926544) has the molecular formula C17H18ClFN2O4S2 and a molecular weight of 432.93 g/mol. Its IUPAC name is 3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide
PubChem CID16926544
Molecular FormulaC17H18ClFN2O4S2
Molecular Weight432.93 g/mol
Exact Mass432.04
IUPAC Name3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2C1
InChIInChI=1S/C17H18ClFN2O4S2/c1-2-26(22,23)21-8-7-12-3-4-14(9-13(12)11-21)20-27(24,25)15-5-6-17(19)16(18)10-15/h3-6,9-10,20H,2,7-8,11H2,1H3
InChIKeyAEYCWPGMUBDELK-UHFFFAOYSA-N
XLogP2.99
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10089519
(3S)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10618144
(3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10784360
3-Chloro-N-[1-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-6-YL]benzene-1-sulfonamide
CID 16028232
3-chloro-4-fluoro-N-(2-(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)ethyl)benzenesulfonamide
CID 16837708
N-(2-(ethylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide
CID 16926609
4-chloro-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzenesulfonamide
CID 2814919
3-chloro-N-[4-(2-piperidin-1-ylethyl)phenyl]benzenesulfonamide
CID 71730046
US10954217, Example KTL-01-257
CID 132060799
N-(3-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11439655
3-chloro-N-(4-(dimethylamino)phenethyl)-4-fluorobenzenesulfonamide
CID 16890424
3-chloro-N-(3-(4-(dimethylamino)phenyl)propyl)-4-fluorobenzenesulfonamide
CID 16890826

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide (CID 16926544) is 3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide is CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2C1.
What is the InChIKey of 3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide?
The InChIKey is AEYCWPGMUBDELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4S2/c1-2-26(22,23)21-8-7-12-3-4-14(9-13(12)11-21)20-27(24,25)15-5-6-17(19)16(18)10-15/h3-6,9-10,20H,2,7-8,11H2,1H3.
What are the key properties of 3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide?
3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide has a molecular weight of 432.93 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 16926544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).