N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide

C23H21FN2O4S — CID 16930802

IUPACN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide
SMILESO=C(COc1ccc(F)cc1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C23H21FN2O4S/c24-19-7-10-21(11-8-19)30-16-23(27)25-20-9-6-17-12-13-26(15-18(17)14-20)31(28,29)22-4-2-1-3-5-22/h1-11,14H,12-13,15-16H2,(H,25,27)
InChIKeyLQDZPTQOADXWPN-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.59
Rot. Bonds6

About N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide

N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide (PubChem CID 16930802) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide
PubChem CID16930802
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC NameN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide
SMILESO=C(COc1ccc(F)cc1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C23H21FN2O4S/c24-19-7-10-21(11-8-19)30-16-23(27)25-20-9-6-17-12-13-26(15-18(17)14-20)31(28,29)22-4-2-1-3-5-22/h1-11,14H,12-13,15-16H2,(H,25,27)
InChIKeyLQDZPTQOADXWPN-UHFFFAOYSA-N
XLogP3.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenoxyacetamide
CID 16930705
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-chlorophenoxy)acetamide
CID 16930706
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide
CID 16930814
2-(4-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930561
2-(4-chlorophenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930122
2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930209
2-(3,5-dimethylphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930551
2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930520
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-fluorophenoxy)acetamide
CID 16942902
2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930954
2-(3-fluorophenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930094
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-butoxybenzamide
CID 16930710

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide?
The IUPAC name of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide (CID 16930802) is N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide is O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide?
The InChIKey is LQDZPTQOADXWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c24-19-7-10-21(11-8-19)30-16-23(27)25-20-9-6-17-12-13-26(15-18(17)14-20)31(28,29)22-4-2-1-3-5-22/h1-11,14H,12-13,15-16H2,(H,25,27).
What are the key properties of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide?
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide has a molecular weight of 440.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 16930802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).