N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide

C23H20ClFN2O3S — CID 16930392

IUPACN-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C23H20ClFN2O3S/c24-19-4-9-22(10-5-19)31(29,30)27-12-11-17-3-8-21(14-18(17)15-27)26-23(28)13-16-1-6-20(25)7-2-16/h1-10,14H,11-13,15H2,(H,26,28)
InChIKeyGXLYAMWCEBYOIC-UHFFFAOYSA-N
MW458.94 g/mol
LogP4.41
Rot. Bonds5

About N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide

N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 16930392) has the molecular formula C23H20ClFN2O3S and a molecular weight of 458.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide
PubChem CID16930392
Molecular FormulaC23H20ClFN2O3S
Molecular Weight458.94 g/mol
Exact Mass458.09
IUPAC NameN-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C23H20ClFN2O3S/c24-19-4-9-22(10-5-19)31(29,30)27-12-11-17-3-8-21(14-18(17)15-27)26-23(28)13-16-1-6-20(25)7-2-16/h1-10,14H,11-13,15H2,(H,26,28)
InChIKeyGXLYAMWCEBYOIC-UHFFFAOYSA-N
XLogP4.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide
CID 16926314
2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930454
2-(4-chlorophenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930122
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide
CID 16930802
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-chlorophenoxy)acetamide
CID 16930706
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]furan-2-carboxamide
CID 16930286
4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930119
(2R)-N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 25297833
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 16926307
3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930290
2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930158
2-(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2634509

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide (CID 16930392) is N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is GXLYAMWCEBYOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3S/c24-19-4-9-22(10-5-19)31(29,30)27-12-11-17-3-8-21(14-18(17)15-27)26-23(28)13-16-1-6-20(25)7-2-16/h1-10,14H,11-13,15H2,(H,26,28).
What are the key properties of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide?
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 458.94 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16930392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).