3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one

C19H17NO4S — CID 20931245

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(S(=O)(=O)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C19H17NO4S/c1-13-6-7-17-16(10-13)11-18(19(21)24-17)25(22,23)20-9-8-14-4-2-3-5-15(14)12-20/h2-7,10-11H,8-9,12H2,1H3
InChIKeyBFKFZDHZOMRENQ-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.85
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one (PubChem CID 20931245) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one
PubChem CID20931245
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(S(=O)(=O)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C19H17NO4S/c1-13-6-7-17-16(10-13)11-18(19(21)24-17)25(22,23)20-9-8-14-4-2-3-5-15(14)12-20/h2-7,10-11H,8-9,12H2,1H3
InChIKeyBFKFZDHZOMRENQ-UHFFFAOYSA-N
XLogP2.85
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate
CID 162061485
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
CID 28511921
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
CID 43256206
2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 898460
6-methoxy-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one
CID 20931234
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069044
2-(4-ethoxy-2,3-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 4914550
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 35288166
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole
CID 110410978

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one (CID 20931245) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one is Cc1ccc2oc(=O)c(S(=O)(=O)N3CCc4ccccc4C3)cc2c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one?
The InChIKey is BFKFZDHZOMRENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-13-6-7-17-16(10-13)11-18(19(21)24-17)25(22,23)20-9-8-14-4-2-3-5-15(14)12-20/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one has a molecular weight of 355.42 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one is sourced from PubChem (CID 20931245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).