(2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine

C21H24N2O4S — CID 100949917

IUPAC(2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine
SMILESCC1=NO[C@H]([C@@H]2O[C@H](c3ccccc3)[C@H](C)N2S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H24N2O4S/c1-14-9-11-18(12-10-14)28(24,25)23-16(3)20(17-7-5-4-6-8-17)26-21(23)19-13-15(2)22-27-19/h4-12,16,19-21H,13H2,1-3H3/t16-,19-,20-,21-/m0/s1
InChIKeyTVJOFAUJRXAFNG-FIRPJDEBSA-N
MW400.50 g/mol
LogP3.64
Rot. Bonds4

About (2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine

(2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine (PubChem CID 100949917) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine.

Molecular Properties

Compound Name(2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine
PubChem CID100949917
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine
SMILESCC1=NO[C@H]([C@@H]2O[C@H](c3ccccc3)[C@H](C)N2S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H24N2O4S/c1-14-9-11-18(12-10-14)28(24,25)23-16(3)20(17-7-5-4-6-8-17)26-21(23)19-13-15(2)22-27-19/h4-12,16,19-21H,13H2,1-3H3/t16-,19-,20-,21-/m0/s1
InChIKeyTVJOFAUJRXAFNG-FIRPJDEBSA-N
XLogP3.64
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine with MolForge

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Related Compounds

4-Methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 11782501
(E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal
CID 14104055
(2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine
CID 56931791
2-[Methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101498741
2-(Bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine
CID 134876041
4-Methyl-2-methylidene-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine
CID 134921321
(2R,5S)-5-ethenyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine
CID 134945486
(2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine
CID 134957535
3-(4-Methylphenyl)sulfonyl-5-phenyl-2-propan-2-yl-1,3-oxazolidine
CID 135032895
(2S,5S)-4-(4-methylphenyl)sulfonyl-2-phenyl-5-prop-1-en-2-ylmorpholine
CID 139193636
(S)-2-((benzhydryloxy)methyl)-1-tosylpyrrolidine
CID 156596317
(2S,5R)-2-benzyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine
CID 177856505

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine?
The IUPAC name of (2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine (CID 100949917) is (2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine.
What is the SMILES notation for (2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine?
The canonical SMILES for (2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine is CC1=NO[C@H]([C@@H]2O[C@H](c3ccccc3)[C@H](C)N2S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine?
The InChIKey is TVJOFAUJRXAFNG-FIRPJDEBSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14-9-11-18(12-10-14)28(24,25)23-16(3)20(17-7-5-4-6-8-17)26-21(23)19-13-15(2)22-27-19/h4-12,16,19-21H,13H2,1-3H3/t16-,19-,20-,21-/m0/s1.
What are the key properties of (2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine?
(2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine has a molecular weight of 400.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-methyl-2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine is sourced from PubChem (CID 100949917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).