N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide

C18H21FN2O4S2 — CID 16926579

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2C1
InChIInChI=1S/C18H21FN2O4S2/c1-3-26(22,23)21-9-8-14-4-5-16(11-15(14)12-21)20-27(24,25)17-6-7-18(19)13(2)10-17/h4-7,10-11,20H,3,8-9,12H2,1-2H3
InChIKeyUMFVQAKPSDUKCD-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.64
Rot. Bonds5

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

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 16926579) has the molecular formula C18H21FN2O4S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide
PubChem CID16926579
Molecular FormulaC18H21FN2O4S2
Molecular Weight412.51 g/mol
Exact Mass412.09
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2C1
InChIInChI=1S/C18H21FN2O4S2/c1-3-26(22,23)21-9-8-14-4-5-16(11-15(14)12-21)20-27(24,25)17-6-7-18(19)13(2)10-17/h4-7,10-11,20H,3,8-9,12H2,1-2H3
InChIKeyUMFVQAKPSDUKCD-UHFFFAOYSA-N
XLogP2.64
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
CID 11163741
4-butyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 44425700
N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 44526080
2-fluoro-N-(1-(propylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
CID 20962990
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide
CID 20963038
N-(1-(ethylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)-4-fluorobenzenesulfonamide
CID 20963040
N-(1-(ethylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)-3-fluorobenzenesulfonamide
CID 42448626
2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 89913823
2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 89939222
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 89939136
2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594315
N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594336

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide (CID 16926579) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide is CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2C1.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is UMFVQAKPSDUKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S2/c1-3-26(22,23)21-9-8-14-4-5-16(11-15(14)12-21)20-27(24,25)17-6-7-18(19)13(2)10-17/h4-7,10-11,20H,3,8-9,12H2,1-2H3.
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 412.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 16926579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).