4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine

C21H26N2O5S — CID 42851157

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine
SMILESCOc1cc(OC)cc(C2C(S(=O)(=O)N3CCc4ccccc4C3)CON2C)c1
InChIInChI=1S/C21H26N2O5S/c1-22-21(17-10-18(26-2)12-19(11-17)27-3)20(14-28-22)29(24,25)23-9-8-15-6-4-5-7-16(15)13-23/h4-7,10-12,20-21H,8-9,13-14H2,1-3H3
InChIKeyWQOSVRQJYORESU-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.38
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine (PubChem CID 42851157) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine
PubChem CID42851157
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine
SMILESCOc1cc(OC)cc(C2C(S(=O)(=O)N3CCc4ccccc4C3)CON2C)c1
InChIInChI=1S/C21H26N2O5S/c1-22-21(17-10-18(26-2)12-19(11-17)27-3)20(14-28-22)29(24,25)23-9-8-15-6-4-5-7-16(15)13-23/h4-7,10-12,20-21H,8-9,13-14H2,1-3H3
InChIKeyWQOSVRQJYORESU-UHFFFAOYSA-N
XLogP2.38
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine with MolForge

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Related Compounds

ethyl 1-[[3-(3-methoxyphenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-4-carboxylate
CID 42851312
N-cyclohexyl-3-(3-methoxyphenyl)-N,2-dimethyl-1,2-oxazolidine-4-sulfonamide
CID 42851318
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 46589963
(3S,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-1,2-oxazolidine
CID 93000476
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
ethyl 1-[[3-(4-methoxyphenyl)-2-methyl-1,2-oxazolidin-4-yl]sulfonyl]piperidine-3-carboxylate
CID 42851195
(3S,4S)-4-(benzenesulfonyl)-2-methyl-3-phenyl-1,2-oxazolidine
CID 1486299
2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 2059852
1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926620
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-methoxybenzamide
CID 7601105
N-cyclohexyl-N,2-dimethyl-3-(3-phenoxyphenyl)-1,2-oxazolidine-4-sulfonamide
CID 46043886
4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926119

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine (CID 42851157) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine is COc1cc(OC)cc(C2C(S(=O)(=O)N3CCc4ccccc4C3)CON2C)c1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine?
The InChIKey is WQOSVRQJYORESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-22-21(17-10-18(26-2)12-19(11-17)27-3)20(14-28-22)29(24,25)23-9-8-15-6-4-5-7-16(15)13-23/h4-7,10-12,20-21H,8-9,13-14H2,1-3H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine has a molecular weight of 418.52 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-oxazolidine is sourced from PubChem (CID 42851157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).