N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide

C23H24FN3O3S — CID 110221360

IUPACN-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCCC(c2cc3ccccc3cn2)C1)c1ccccc1F
InChIInChI=1S/C23H24FN3O3S/c1-31(29,30)27(22-11-5-4-10-20(22)24)16-23(28)26-12-6-9-19(15-26)21-13-17-7-2-3-8-18(17)14-25-21/h2-5,7-8,10-11,13-14,19H,6,9,12,15-16H2,1H3
InChIKeyLGNFVFQJRTXTAI-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.55
Rot. Bonds5

About N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide

N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 110221360) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
PubChem CID110221360
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC NameN-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCCC(c2cc3ccccc3cn2)C1)c1ccccc1F
InChIInChI=1S/C23H24FN3O3S/c1-31(29,30)27(22-11-5-4-10-20(22)24)16-23(28)26-12-6-9-19(15-26)21-13-17-7-2-3-8-18(17)14-25-21/h2-5,7-8,10-11,13-14,19H,6,9,12,15-16H2,1H3
InChIKeyLGNFVFQJRTXTAI-UHFFFAOYSA-N
XLogP3.55
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone
CID 92604743
1-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]piperidine-4-carboxamide
CID 126031859
N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-N-quinolin-8-ylmethanesulfonamide
CID 113156666
N-(2,6-difluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113157617
(3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 110242641
N-(2-tert-butylphenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113154584
[(3S)-3-isoquinolin-3-ylpiperidin-1-yl]-(5-methoxythiophen-2-yl)methanone
CID 92598369
2-(dimethylamino)-1-[(3S)-3-[3-(2-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819329
N-(2,6-difluorophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 113157562
ethyl 1-[2-(2-methyl-N-methylsulfonylanilino)acetyl]piperidine-3-carboxylate
CID 46418830
N-(2-ethoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 846617
2-(dimethylamino)-1-[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 124946413

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide (CID 110221360) is N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCCC(c2cc3ccccc3cn2)C1)c1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide?
The InChIKey is LGNFVFQJRTXTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-31(29,30)27(22-11-5-4-10-20(22)24)16-23(28)26-12-6-9-19(15-26)21-13-17-7-2-3-8-18(17)14-25-21/h2-5,7-8,10-11,13-14,19H,6,9,12,15-16H2,1H3.
What are the key properties of N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide?
N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 441.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N-[2-(3-isoquinolin-3-ylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 110221360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).