(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine

C19H21NO3S — CID 135070212

IUPAC(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
SMILESCC1=CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C19H21NO3S/c1-15-8-10-19(11-9-15)24(21,22)20-13-16(2)23-14-18(20)12-17-6-4-3-5-7-17/h3-11,13,18H,12,14H2,1-2H3/t18-/m0/s1
InChIKeyGJMIUAIGBFHITA-SFHVURJKSA-N
MW343.45 g/mol
LogP3.49
Rot. Bonds4

About (3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine

(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine (PubChem CID 135070212) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine.

Molecular Properties

Compound Name(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
PubChem CID135070212
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
SMILESCC1=CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C19H21NO3S/c1-15-8-10-19(11-9-15)24(21,22)20-13-16(2)23-14-18(20)12-17-6-4-3-5-7-17/h3-11,13,18H,12,14H2,1-2H3/t18-/m0/s1
InChIKeyGJMIUAIGBFHITA-SFHVURJKSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-benzyl-2-methoxy-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 122207347
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
CID 53384074
(4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 102352322
ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384072
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
(NZ)-N-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
CID 10949226
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
(2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine
CID 10938584
(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
CID 15422060
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 85109223

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine?
The IUPAC name of (3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine (CID 135070212) is (3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine.
What is the SMILES notation for (3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine?
The canonical SMILES for (3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine is CC1=CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)CO1.
What is the InChIKey of (3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine?
The InChIKey is GJMIUAIGBFHITA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-15-8-10-19(11-9-15)24(21,22)20-13-16(2)23-14-18(20)12-17-6-4-3-5-7-17/h3-11,13,18H,12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine?
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine has a molecular weight of 343.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine is sourced from PubChem (CID 135070212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).