(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide

C16H17NO4S2 — CID 69240394

IUPAC(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)[C@H](c3ccccc3)O[S@@]2=O)cc1
InChIInChI=1S/C16H17NO4S2/c1-12-8-10-15(11-9-12)23(19,20)17-13(2)16(21-22(17)18)14-6-4-3-5-7-14/h3-11,13,16H,1-2H3/t13-,16-,22+/m1/s1
InChIKeyGFVLQDUEPBMSBN-XNVILDLWSA-N
MW351.45 g/mol
LogP2.72
Rot. Bonds3

About (2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide

(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide (PubChem CID 69240394) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide.

Molecular Properties

Compound Name(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
PubChem CID69240394
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Name(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)[C@H](c3ccccc3)O[S@@]2=O)cc1
InChIInChI=1S/C16H17NO4S2/c1-12-8-10-15(11-9-12)23(19,20)17-13(2)16(21-22(17)18)14-6-4-3-5-7-14/h3-11,13,16H,1-2H3/t13-,16-,22+/m1/s1
InChIKeyGFVLQDUEPBMSBN-XNVILDLWSA-N
XLogP2.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]ethanone
CID 10937266
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide
CID 90152202
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(2R,4R)-3-(4-methylphenyl)sulfonyl-2,4-diphenyl-1,3-oxazolidine
CID 102473250
methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate
CID 177407963
(2S,4S,5R)-5-methyl-4-phenyl-3-(2,4,6-trimethylphenyl)sulfonyloxathiazolidine 2-oxide
CID 69475883
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
2-benzylidene-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-thiazolidine
CID 137346304
(4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine
CID 102196509

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide?
The IUPAC name of (2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide (CID 69240394) is (2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide.
What is the SMILES notation for (2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide?
The canonical SMILES for (2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide is Cc1ccc(S(=O)(=O)N2[C@H](C)[C@H](c3ccccc3)O[S@@]2=O)cc1.
What is the InChIKey of (2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide?
The InChIKey is GFVLQDUEPBMSBN-XNVILDLWSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-12-8-10-15(11-9-12)23(19,20)17-13(2)16(21-22(17)18)14-6-4-3-5-7-14/h3-11,13,16H,1-2H3/t13-,16-,22+/m1/s1.
What are the key properties of (2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide?
(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide has a molecular weight of 351.45 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide is sourced from PubChem (CID 69240394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).