(4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one

C24H31NO5S — CID 10993974

IUPAC(4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C(O)C([C@H]1[C@H](C(C)C)OC(=O)N1Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H31NO5S/c1-16(2)21(26)23(31(28,29)19-13-9-6-10-14-19)20-22(17(3)4)30-24(27)25(20)15-18-11-7-5-8-12-18/h5-14,16-17,20-23,26H,15H2,1-4H3/t20-,21?,22+,23?/m1/s1
InChIKeyCIHKFBKEGJFNRX-NHIVGREZSA-N
MW445.58 g/mol
LogP3.89
Rot. Bonds8

About (4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one

(4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10993974) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is (4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10993974
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name(4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C(O)C([C@H]1[C@H](C(C)C)OC(=O)N1Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H31NO5S/c1-16(2)21(26)23(31(28,29)19-13-9-6-10-14-19)20-22(17(3)4)30-24(27)25(20)15-18-11-7-5-8-12-18/h5-14,16-17,20-23,26H,15H2,1-4H3/t20-,21?,22+,23?/m1/s1
InChIKeyCIHKFBKEGJFNRX-NHIVGREZSA-N
XLogP3.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one (CID 10993974) is (4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one is CC(C)C(O)C([C@H]1[C@H](C(C)C)OC(=O)N1Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is CIHKFBKEGJFNRX-NHIVGREZSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-16(2)21(26)23(31(28,29)19-13-9-6-10-14-19)20-22(17(3)4)30-24(27)25(20)15-18-11-7-5-8-12-18/h5-14,16-17,20-23,26H,15H2,1-4H3/t20-,21?,22+,23?/m1/s1.
What are the key properties of (4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one?
(4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 445.58 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10993974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).