[(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate

C23H26F2N2O5S2 — CID 126495985

IUPAC[(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CN(c3cc(F)c(N4CCCSCCC4)c(F)c3)C(=O)O2)cc1
InChIInChI=1S/C23H26F2N2O5S2/c1-16-4-6-19(7-5-16)34(29,30)31-15-18-14-27(23(28)32-18)17-12-20(24)22(21(25)13-17)26-8-2-10-33-11-3-9-26/h4-7,12-13,18H,2-3,8-11,14-15H2,1H3/t18-/m1/s1
InChIKeyODBLVDOLAMTVOR-GOSISDBHSA-N
MW512.60 g/mol
LogP4.34
Rot. Bonds6

About [(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate

[(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 126495985) has the molecular formula C23H26F2N2O5S2 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID126495985
Molecular FormulaC23H26F2N2O5S2
Molecular Weight512.60 g/mol
Exact Mass512.13
IUPAC Name[(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CN(c3cc(F)c(N4CCCSCCC4)c(F)c3)C(=O)O2)cc1
InChIInChI=1S/C23H26F2N2O5S2/c1-16-4-6-19(7-5-16)34(29,30)31-15-18-14-27(23(28)32-18)17-12-20(24)22(21(25)13-17)26-8-2-10-33-11-3-9-26/h4-7,12-13,18H,2-3,8-11,14-15H2,1H3/t18-/m1/s1
InChIKeyODBLVDOLAMTVOR-GOSISDBHSA-N
XLogP4.34
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 66553602
(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126495986
[3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 72659431
(5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one
CID 157071806
(5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 135148473
benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 76738945
[(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 25133625
[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 2793770
N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
CID 166748430
[3-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 22625666
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 59960314
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (CID 126495985) is [(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CN(c3cc(F)c(N4CCCSCCC4)c(F)c3)C(=O)O2)cc1.
What is the InChIKey of [(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ODBLVDOLAMTVOR-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26F2N2O5S2/c1-16-4-6-19(7-5-16)34(29,30)31-15-18-14-27(23(28)32-18)17-12-20(24)22(21(25)13-17)26-8-2-10-33-11-3-9-26/h4-7,12-13,18H,2-3,8-11,14-15H2,1H3/t18-/m1/s1.
What are the key properties of [(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
[(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 512.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 126495985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).