2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

C18H21FN2O4S2 — CID 16926634

IUPAC2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3F)cc2C1
InChIInChI=1S/C18H21FN2O4S2/c1-2-11-26(22,23)21-10-9-14-7-8-16(12-15(14)13-21)20-27(24,25)18-6-4-3-5-17(18)19/h3-8,12,20H,2,9-11,13H2,1H3
InChIKeyCZYSDNAINDKLST-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.72
Rot. Bonds6

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

2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 16926634) has the molecular formula C18H21FN2O4S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID16926634
Molecular FormulaC18H21FN2O4S2
Molecular Weight412.51 g/mol
Exact Mass412.09
IUPAC Name2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3F)cc2C1
InChIInChI=1S/C18H21FN2O4S2/c1-2-11-26(22,23)21-10-9-14-7-8-16(12-15(14)13-21)20-27(24,25)18-6-4-3-5-17(18)19/h3-8,12,20H,2,9-11,13H2,1H3
InChIKeyCZYSDNAINDKLST-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16926534
4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926647
4-ethoxy-3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926702
4-propyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926642
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926681
3,4-dimethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926631
methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate
CID 71796561
2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931006
4-methoxy-3-methyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926652
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16944272
1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926707

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (CID 16926634) is 2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is CCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3F)cc2C1.
What is the InChIKey of 2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is CZYSDNAINDKLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S2/c1-2-11-26(22,23)21-10-9-14-7-8-16(12-15(14)13-21)20-27(24,25)18-6-4-3-5-17(18)19/h3-8,12,20H,2,9-11,13H2,1H3.
What are the key properties of 2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 412.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 16926634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).