(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane

C20H25NO3S — CID 102081459

IUPAC(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane
SMILESCCC[C@@H]1O[C@@H](c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO3S/c1-3-7-20-21(25(22,23)18-12-10-16(2)11-13-18)15-14-19(24-20)17-8-5-4-6-9-17/h4-6,8-13,19-20H,3,7,14-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyIICVBTZAAZHQBO-UXHICEINSA-N
MW359.49 g/mol
LogP4.27
Rot. Bonds5

About (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane

(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane (PubChem CID 102081459) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane.

Molecular Properties

Compound Name(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane
PubChem CID102081459
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane
SMILESCCC[C@@H]1O[C@@H](c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO3S/c1-3-7-20-21(25(22,23)18-12-10-16(2)11-13-18)15-14-19(24-20)17-8-5-4-6-9-17/h4-6,8-13,19-20H,3,7,14-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyIICVBTZAAZHQBO-UXHICEINSA-N
XLogP4.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane
CID 16731482
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinane
CID 46707965
trimethyl-[[(2R)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-2-yl]methyl]silane
CID 101395837
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175
(3R)-4-(4-methylphenyl)sulfonyl-3-phenylmorpholine
CID 102484859
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane?
The IUPAC name of (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane (CID 102081459) is (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane.
What is the SMILES notation for (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane?
The canonical SMILES for (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane is CCC[C@@H]1O[C@@H](c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane?
The InChIKey is IICVBTZAAZHQBO-UXHICEINSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-3-7-20-21(25(22,23)18-12-10-16(2)11-13-18)15-14-19(24-20)17-8-5-4-6-9-17/h4-6,8-13,19-20H,3,7,14-15H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane?
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane has a molecular weight of 359.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane is sourced from PubChem (CID 102081459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).