1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide

C17H17FN2O3S — CID 110723309

IUPAC1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide
SMILESO=C1NCC(CNS(=O)(=O)Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C17H17FN2O3S/c18-14-7-5-12(6-8-14)11-24(22,23)20-10-13-9-19-17(21)16-4-2-1-3-15(13)16/h1-8,13,20H,9-11H2,(H,19,21)
InChIKeyZWFNVLRSUBFXBP-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.77
Rot. Bonds5

About 1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide

1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide (PubChem CID 110723309) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide
PubChem CID110723309
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide
SMILESO=C1NCC(CNS(=O)(=O)Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C17H17FN2O3S/c18-14-7-5-12(6-8-14)11-24(22,23)20-10-13-9-19-17(21)16-4-2-1-3-15(13)16/h1-8,13,20H,9-11H2,(H,19,21)
InChIKeyZWFNVLRSUBFXBP-UHFFFAOYSA-N
XLogP1.77
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide
CID 110723222
N-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1-phenylmethanesulfonamide
CID 70842495
2-methyl-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]propanamide
CID 110723204
1-benzyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]urea
CID 110748196
3-(2-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]propanamide
CID 110723272
1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide
CID 61115929
ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate
CID 110723255
4-butyl-3,4-dihydro-2H-isoquinolin-1-one
CID 54043553
N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide
CID 110723215
6-oxo-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]-1H-pyridazine-3-carboxamide
CID 110743718
4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 82125678
2-(3-methoxyphenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]acetamide
CID 110723281

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide (CID 110723309) is 1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide is O=C1NCC(CNS(=O)(=O)Cc2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide?
The InChIKey is ZWFNVLRSUBFXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c18-14-7-5-12(6-8-14)11-24(22,23)20-10-13-9-19-17(21)16-4-2-1-3-15(13)16/h1-8,13,20H,9-11H2,(H,19,21).
What are the key properties of 1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide?
1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide has a molecular weight of 348.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide is sourced from PubChem (CID 110723309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).