(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine

C19H23NO5S2 — CID 53382892

IUPAC(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine
SMILESCc1ccc(S(=O)(=O)C[C@@H]2OC[C@H](C)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H23NO5S2/c1-14-4-8-17(9-5-14)26(21,22)13-19-20(16(3)12-25-19)27(23,24)18-10-6-15(2)7-11-18/h4-11,16,19H,12-13H2,1-3H3/t16-,19-/m0/s1
InChIKeyJQCGTSJMPXVKRO-LPHOPBHVSA-N
MW409.53 g/mol
LogP2.51
Rot. Bonds5

About (2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine

(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine (PubChem CID 53382892) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine.

Molecular Properties

Compound Name(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine
PubChem CID53382892
Molecular FormulaC19H23NO5S2
Molecular Weight409.53 g/mol
Exact Mass409.10
IUPAC Name(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine
SMILESCc1ccc(S(=O)(=O)C[C@@H]2OC[C@H](C)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H23NO5S2/c1-14-4-8-17(9-5-14)26(21,22)13-19-20(16(3)12-25-19)27(23,24)18-10-6-15(2)7-11-18/h4-11,16,19H,12-13H2,1-3H3/t16-,19-/m0/s1
InChIKeyJQCGTSJMPXVKRO-LPHOPBHVSA-N
XLogP2.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine?
The IUPAC name of (2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine (CID 53382892) is (2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine.
What is the SMILES notation for (2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine?
The canonical SMILES for (2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine is Cc1ccc(S(=O)(=O)C[C@@H]2OC[C@H](C)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine?
The InChIKey is JQCGTSJMPXVKRO-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-14-4-8-17(9-5-14)26(21,22)13-19-20(16(3)12-25-19)27(23,24)18-10-6-15(2)7-11-18/h4-11,16,19H,12-13H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of (2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine?
(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine has a molecular weight of 409.53 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine is sourced from PubChem (CID 53382892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).