N-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide

C23H19FN2O2S — CID 7411950

IUPACN-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCc1ccc(-c2cccc(F)c2)c2ccncc12
InChIInChI=1S/C23H19FN2O2S/c24-20-8-4-7-18(13-20)21-10-9-19(23-15-25-12-11-22(21)23)14-26-29(27,28)16-17-5-2-1-3-6-17/h1-13,15,26H,14,16H2
InChIKeyOXQLYQQDMQNCAH-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.66
Rot. Bonds6

About N-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide

N-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide (PubChem CID 7411950) has the molecular formula C23H19FN2O2S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide
PubChem CID7411950
Molecular FormulaC23H19FN2O2S
Molecular Weight406.48 g/mol
Exact Mass406.12
IUPAC NameN-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCc1ccc(-c2cccc(F)c2)c2ccncc12
InChIInChI=1S/C23H19FN2O2S/c24-20-8-4-7-18(13-20)21-10-9-19(23-15-25-12-11-22(21)23)14-26-29(27,28)16-17-5-2-1-3-6-17/h1-13,15,26H,14,16H2
InChIKeyOXQLYQQDMQNCAH-UHFFFAOYSA-N
XLogP4.66
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide (CID 7411950) is N-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)NCc1ccc(-c2cccc(F)c2)c2ccncc12.
What is the InChIKey of N-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide?
The InChIKey is OXQLYQQDMQNCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2S/c24-20-8-4-7-18(13-20)21-10-9-19(23-15-25-12-11-22(21)23)14-26-29(27,28)16-17-5-2-1-3-6-17/h1-13,15,26H,14,16H2.
What are the key properties of N-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide?
N-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide has a molecular weight of 406.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-fluorophenyl)isoquinolin-8-yl]methyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 7411950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).