N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide

C18H21FN2O4S2 — CID 16926609

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3F)cc2C1
InChIInChI=1S/C18H21FN2O4S2/c1-2-27(24,25)21-10-9-14-7-8-17(11-16(14)12-21)20-26(22,23)13-15-5-3-4-6-18(15)19/h3-8,11,20H,2,9-10,12-13H2,1H3
InChIKeyPVTUCEQIQNYFTD-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.48
Rot. Bonds6

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

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide (PubChem CID 16926609) 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)-1-(2-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide
PubChem CID16926609
Molecular FormulaC18H21FN2O4S2
Molecular Weight412.51 g/mol
Exact Mass412.09
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3F)cc2C1
InChIInChI=1S/C18H21FN2O4S2/c1-2-27(24,25)21-10-9-14-7-8-17(11-16(14)12-21)20-26(22,23)13-15-5-3-4-6-18(15)19/h3-8,11,20H,2,9-10,12-13H2,1H3
InChIKeyPVTUCEQIQNYFTD-UHFFFAOYSA-N
XLogP2.48
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide (CID 16926609) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide is CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3F)cc2C1.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide?
The InChIKey is PVTUCEQIQNYFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S2/c1-2-27(24,25)21-10-9-14-7-8-17(11-16(14)12-21)20-26(22,23)13-15-5-3-4-6-18(15)19/h3-8,11,20H,2,9-10,12-13H2,1H3.
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(2-fluorophenyl)methanesulfonamide has a molecular weight of 412.51 g/mol, XLogP of 2.48, 6 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)-1-(2-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 16926609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).