(4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one

C28H31NO5S — CID 11167816

IUPAC(4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1[C@@H](CCCCOCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31NO5S/c30-28-29(25(22-34-28)20-23-12-4-1-5-13-23)27(35(31,32)26-16-8-3-9-17-26)18-10-11-19-33-21-24-14-6-2-7-15-24/h1-9,12-17,25,27H,10-11,18-22H2/t25-,27+/m0/s1
InChIKeyRBOISPTUTYRDLH-AHKZPQOWSA-N
MW493.63 g/mol
LogP5.24
Rot. Bonds12

About (4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one

(4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 11167816) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is (4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID11167816
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Name(4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1[C@@H](CCCCOCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31NO5S/c30-28-29(25(22-34-28)20-23-12-4-1-5-13-23)27(35(31,32)26-16-8-3-9-17-26)18-10-11-19-33-21-24-14-6-2-7-15-24/h1-9,12-17,25,27H,10-11,18-22H2/t25-,27+/m0/s1
InChIKeyRBOISPTUTYRDLH-AHKZPQOWSA-N
XLogP5.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(S)-benzyl 3-((4-fluorophenyl)sulfonyl)-3-(4-iodophenyl)pyrrolidine-1-carboxylate
CID 118217543
(R)-benzyl 3-((4-fluorophenyl)sulfonyl)-3-(4-iodophenyl)pyrrolidine-1-carboxylate
CID 118217544
(4S,5S)-5-(benzenesulfonyl)-1-benzyl-4-phenylmethoxypyrrolidin-2-one
CID 101060612
(S)-2-(Toluene-4-sulfonyloxymethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 10960094
(2R)-N-benzyloxycarbonyl-2-(p-toluenesulfonyloxymethyl)pyrrolidine
CID 23625846
(R)-[(R)-3-Benzyl-2-oxooxazolidin-4-yl][4-(methylsulfonyl)phenyl]methyl acetate
CID 56594939
Benzyl 2-[2-(benzenesulfonyl)ethyl]pyrrolidine-1-carboxylate
CID 124121418
tert-Butyl(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(fluoromethylsulfonyl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 68720375
Benzyl 3-((4-fluorophenyl)sulfonyl)-3-(4-iodophenyl)pyrrolidine-1-carboxylate
CID 118207995
Benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 123454368
Benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate
CID 174821349
tert-butyl (2R,3S,5S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 10528005

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one (CID 11167816) is (4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1[C@@H](CCCCOCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is RBOISPTUTYRDLH-AHKZPQOWSA-N. The full InChI is InChI=1S/C28H31NO5S/c30-28-29(25(22-34-28)20-23-12-4-1-5-13-23)27(35(31,32)26-16-8-3-9-17-26)18-10-11-19-33-21-24-14-6-2-7-15-24/h1-9,12-17,25,27H,10-11,18-22H2/t25-,27+/m0/s1.
What are the key properties of (4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one?
(4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 493.63 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(1R)-1-(benzenesulfonyl)-5-phenylmethoxypentyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11167816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).