2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone

C21H25NO4S — CID 53384069

IUPAC2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccccc3)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C21H25NO4S/c1-15(2)19-14-26-21(13-20(23)17-7-5-4-6-8-17)22(19)27(24,25)18-11-9-16(3)10-12-18/h4-12,15,19,21H,13-14H2,1-3H3/t19-,21+/m1/s1
InChIKeyJXUACXIOEDUTRH-CTNGQTDRSA-N
MW387.50 g/mol
LogP3.64
Rot. Bonds6

About 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone

2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone (PubChem CID 53384069) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone
PubChem CID53384069
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccccc3)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C21H25NO4S/c1-15(2)19-14-26-21(13-20(23)17-7-5-4-6-8-17)22(19)27(24,25)18-11-9-16(3)10-12-18/h4-12,15,19,21H,13-14H2,1-3H3/t19-,21+/m1/s1
InChIKeyJXUACXIOEDUTRH-CTNGQTDRSA-N
XLogP3.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone (CID 53384069) is 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone is Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccccc3)OC[C@@H]2C(C)C)cc1.
What is the InChIKey of 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone?
The InChIKey is JXUACXIOEDUTRH-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15(2)19-14-26-21(13-20(23)17-7-5-4-6-8-17)22(19)27(24,25)18-11-9-16(3)10-12-18/h4-12,15,19,21H,13-14H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone?
2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone has a molecular weight of 387.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone is sourced from PubChem (CID 53384069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).