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

C23H21ClN2O4S — CID 16930814

IUPACN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide
SMILESO=C(COc1cccc(Cl)c1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C23H21ClN2O4S/c24-19-5-4-6-21(14-19)30-16-23(27)25-20-10-9-17-11-12-26(15-18(17)13-20)31(28,29)22-7-2-1-3-8-22/h1-10,13-14H,11-12,15-16H2,(H,25,27)
InChIKeyYBDZOTMRPNWGSN-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.10
Rot. Bonds6

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

N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide (PubChem CID 16930814) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide
PubChem CID16930814
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC NameN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide
SMILESO=C(COc1cccc(Cl)c1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C23H21ClN2O4S/c24-19-5-4-6-21(14-19)30-16-23(27)25-20-10-9-17-11-12-26(15-18(17)13-20)31(28,29)22-7-2-1-3-8-22/h1-10,13-14H,11-12,15-16H2,(H,25,27)
InChIKeyYBDZOTMRPNWGSN-UHFFFAOYSA-N
XLogP4.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.10
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-(4-fluorophenoxy)acetamide
CID 16930802
2-(4-chlorophenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930122
2-(4-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930561
2-(3-fluorophenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930094
2-(3,5-dimethylphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930551
2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930209
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-naphthalen-2-yloxyacetamide
CID 16930830
2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930520
2-(3-chlorophenoxy)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 46816110
2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930954

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide?
The IUPAC name of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide (CID 16930814) is N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide is O=C(COc1cccc(Cl)c1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide?
The InChIKey is YBDZOTMRPNWGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c24-19-5-4-6-21(14-19)30-16-23(27)25-20-10-9-17-11-12-26(15-18(17)13-20)31(28,29)22-7-2-1-3-8-22/h1-10,13-14H,11-12,15-16H2,(H,25,27).
What are the key properties of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide?
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide has a molecular weight of 456.95 g/mol, XLogP of 4.10, 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-(3-chlorophenoxy)acetamide is sourced from PubChem (CID 16930814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).