ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate

C23H27NO6S — CID 10906391

IUPACethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate
SMILESCCOC(=O)C([C@H]1[C@H](C(C)C)OC(=O)N1Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H27NO6S/c1-4-29-22(25)21(31(27,28)18-13-9-6-10-14-18)19-20(16(2)3)30-23(26)24(19)15-17-11-7-5-8-12-17/h5-14,16,19-21H,4,15H2,1-3H3/t19-,20+,21?/m1/s1
InChIKeyFNJWOLDULNTWHL-PDYHCXRVSA-N
MW445.54 g/mol
LogP3.44
Rot. Bonds8

About ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate

ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate (PubChem CID 10906391) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate
PubChem CID10906391
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Nameethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate
SMILESCCOC(=O)C([C@H]1[C@H](C(C)C)OC(=O)N1Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H27NO6S/c1-4-29-22(25)21(31(27,28)18-13-9-6-10-14-18)19-20(16(2)3)30-23(26)24(19)15-17-11-7-5-8-12-17/h5-14,16,19-21H,4,15H2,1-3H3/t19-,20+,21?/m1/s1
InChIKeyFNJWOLDULNTWHL-PDYHCXRVSA-N
XLogP3.44
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate (CID 10906391) is ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate is CCOC(=O)C([C@H]1[C@H](C(C)C)OC(=O)N1Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate?
The InChIKey is FNJWOLDULNTWHL-PDYHCXRVSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-4-29-22(25)21(31(27,28)18-13-9-6-10-14-18)19-20(16(2)3)30-23(26)24(19)15-17-11-7-5-8-12-17/h5-14,16,19-21H,4,15H2,1-3H3/t19-,20+,21?/m1/s1.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate?
ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate has a molecular weight of 445.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate is sourced from PubChem (CID 10906391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).