ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate

C21H25NO5S — CID 53384072

IUPACethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO5S/c1-3-26-21(23)14-20-22(28(24,25)19-11-9-16(2)10-12-19)18(15-27-20)13-17-7-5-4-6-8-17/h4-12,18,20H,3,13-15H2,1-2H3/t18-,20-/m0/s1
InChIKeyYFPCYFOJFCAQPV-ICSRJNTNSA-N
MW403.50 g/mol
LogP2.91
Rot. Bonds7

About ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate

ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (PubChem CID 53384072) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
PubChem CID53384072
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Nameethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO5S/c1-3-26-21(23)14-20-22(28(24,25)19-11-9-16(2)10-12-19)18(15-27-20)13-17-7-5-4-6-8-17/h4-12,18,20H,3,13-15H2,1-2H3/t18-,20-/m0/s1
InChIKeyYFPCYFOJFCAQPV-ICSRJNTNSA-N
XLogP2.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
CID 53384074
(4S)-4-benzyl-2-methoxy-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 122207347
(2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine
CID 10938584
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
(2S,4R)-3-(benzenesulfonyl)-4-benzyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine
CID 10883894
ethyl 2-[(2R,4R,5R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-4-yl]acetate
CID 122381123
(4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 102352322
(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
CID 15422060
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
CID 11589111
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (CID 53384072) is ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is CCOC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The InChIKey is YFPCYFOJFCAQPV-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-3-26-21(23)14-20-22(28(24,25)19-11-9-16(2)10-12-19)18(15-27-20)13-17-7-5-4-6-8-17/h4-12,18,20H,3,13-15H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate has a molecular weight of 403.50 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is sourced from PubChem (CID 53384072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).