2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one

C23H20ClNO5S — CID 91479133

IUPAC2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(c1)C(=O)N(S(=O)(=O)c1cccc(Cl)c1)C(OCc1ccccc1)C2
InChIInChI=1S/C23H20ClNO5S/c1-29-19-11-10-17-12-22(30-15-16-6-3-2-4-7-16)25(23(26)21(17)14-19)31(27,28)20-9-5-8-18(24)13-20/h2-11,13-14,22H,12,15H2,1H3
InChIKeyHKMIHKZEPSTXOZ-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.28
Rot. Bonds6

About 2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one

2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 91479133) has the molecular formula C23H20ClNO5S and a molecular weight of 457.94 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one
PubChem CID91479133
Molecular FormulaC23H20ClNO5S
Molecular Weight457.94 g/mol
Exact Mass457.08
IUPAC Name2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(c1)C(=O)N(S(=O)(=O)c1cccc(Cl)c1)C(OCc1ccccc1)C2
InChIInChI=1S/C23H20ClNO5S/c1-29-19-11-10-17-12-22(30-15-16-6-3-2-4-7-16)25(23(26)21(17)14-19)31(27,28)20-9-5-8-18(24)13-20/h2-11,13-14,22H,12,15H2,1H3
InChIKeyHKMIHKZEPSTXOZ-UHFFFAOYSA-N
XLogP4.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)sulfonyl-6-methoxy-2,3-dihydroquinolin-4-one
CID 110635300
(2S)-1-(3-chlorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine
CID 141047061
4-(3-chlorophenyl)sulfonyl-2,6-dimethyl-1-phenylpiperazine
CID 110413210
1-[(3-chlorophenyl)methyl]-4-(4-methoxy-2-methylphenyl)sulfonylpiperazine
CID 110399108
1-(benzenesulfonyl)-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline
CID 110663002
1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18074509
1-(6-methoxynaphthalen-2-yl)sulfonyl-2-methyl-2,3-dihydroindole
CID 56727561
(4-methoxyphenyl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 16578218
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one
CID 2136742
1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 110357531
7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
CID 84628075

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one (CID 91479133) is 2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one is COc1ccc2c(c1)C(=O)N(S(=O)(=O)c1cccc(Cl)c1)C(OCc1ccccc1)C2.
What is the InChIKey of 2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is HKMIHKZEPSTXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO5S/c1-29-19-11-10-17-12-22(30-15-16-6-3-2-4-7-16)25(23(26)21(17)14-19)31(27,28)20-9-5-8-18(24)13-20/h2-11,13-14,22H,12,15H2,1H3.
What are the key properties of 2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one?
2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 457.94 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 91479133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).