1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone

C18H19NO4S — CID 110726151

IUPAC1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone
SMILESCOc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(C)=O)c1)C2
InChIInChI=1S/C18H19NO4S/c1-13(20)14-4-3-5-18(11-14)24(21,22)19-9-8-15-10-17(23-2)7-6-16(15)12-19/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyUMEFWTCPBHGKRX-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.64
Rot. Bonds4

About 1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone

1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone (PubChem CID 110726151) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone
PubChem CID110726151
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone
SMILESCOc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(C)=O)c1)C2
InChIInChI=1S/C18H19NO4S/c1-13(20)14-4-3-5-18(11-14)24(21,22)19-9-8-15-10-17(23-2)7-6-16(15)12-19/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyUMEFWTCPBHGKRX-UHFFFAOYSA-N
XLogP2.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone with MolForge

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Related Compounds

(4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 30783557
1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9301071
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
1-(3-acetylphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 8714129
(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 8764211
3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71462465
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 103535085
1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55473085

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone (CID 110726151) is 1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone is COc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(C)=O)c1)C2.
What is the InChIKey of 1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone?
The InChIKey is UMEFWTCPBHGKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13(20)14-4-3-5-18(11-14)24(21,22)19-9-8-15-10-17(23-2)7-6-16(15)12-19/h3-7,10-11H,8-9,12H2,1-2H3.
What are the key properties of 1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone?
1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone has a molecular weight of 345.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone is sourced from PubChem (CID 110726151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).