benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate

C29H30FN3O7S — CID 76738945

IUPACbenzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CN(c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)c(F)c3)C(=O)O2)cc1
InChIInChI=1S/C29H30FN3O7S/c1-21-7-10-25(11-8-21)41(36,37)39-20-24-18-33(29(35)40-24)23-9-12-27(26(30)17-23)31-13-15-32(16-14-31)28(34)38-19-22-5-3-2-4-6-22/h2-12,17,24H,13-16,18-20H2,1H3
InChIKeyPYVOUCPCBYMNRJ-UHFFFAOYSA-N
MW583.64 g/mol
LogP4.32
Rot. Bonds8

About benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate

benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 76738945) has the molecular formula C29H30FN3O7S and a molecular weight of 583.64 g/mol. Its IUPAC name is benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
PubChem CID76738945
Molecular FormulaC29H30FN3O7S
Molecular Weight583.64 g/mol
Exact Mass583.18
IUPAC Namebenzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CN(c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)c(F)c3)C(=O)O2)cc1
InChIInChI=1S/C29H30FN3O7S/c1-21-7-10-25(11-8-21)41(36,37)39-20-24-18-33(29(35)40-24)23-9-12-27(26(30)17-23)31-13-15-32(16-14-31)28(34)38-19-22-5-3-2-4-6-22/h2-12,17,24H,13-16,18-20H2,1H3
InChIKeyPYVOUCPCBYMNRJ-UHFFFAOYSA-N
XLogP4.32
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-fluoro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 90829570
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 21462626
benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 91599707
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
3-[3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 91512763
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 139799634
[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 90728962
benzyl 3-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-methylazetidine-1-carboxylate
CID 22625694

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate (CID 76738945) is benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)OCC2CN(c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)c(F)c3)C(=O)O2)cc1.
What is the InChIKey of benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is PYVOUCPCBYMNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O7S/c1-21-7-10-25(11-8-21)41(36,37)39-20-24-18-33(29(35)40-24)23-9-12-27(26(30)17-23)31-13-15-32(16-14-31)28(34)38-19-22-5-3-2-4-6-22/h2-12,17,24H,13-16,18-20H2,1H3.
What are the key properties of benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 583.64 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 76738945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).