N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide

C20H20FN3O7S — CID 41140132

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O7S/c21-14-2-4-15(5-3-14)32(27,28)24-7-8-29-18(24)11-23-20(26)19(25)22-10-13-1-6-16-17(9-13)31-12-30-16/h1-6,9,18H,7-8,10-12H2,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyJWLQLDVUMAERQY-SFHVURJKSA-N
MW465.46 g/mol
LogP0.33
Rot. Bonds6

About N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide

N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (PubChem CID 41140132) has the molecular formula C20H20FN3O7S and a molecular weight of 465.46 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
PubChem CID41140132
Molecular FormulaC20H20FN3O7S
Molecular Weight465.46 g/mol
Exact Mass465.10
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O7S/c21-14-2-4-15(5-3-14)32(27,28)24-7-8-29-18(24)11-23-20(26)19(25)22-10-13-1-6-16-17(9-13)31-12-30-16/h1-6,9,18H,7-8,10-12H2,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyJWLQLDVUMAERQY-SFHVURJKSA-N
XLogP0.33
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42427996
N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 42399417
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42428038
N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399546
N-[[(2S)-3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 41140136
N'-[(4-fluorophenyl)methyl]-N-[[(2R)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140168
N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 40785468
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561582
N'-[(2-chlorophenyl)methyl]-N-[[(2R)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399449
N'-[(4-chlorophenyl)methyl]-N-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140325
N'-[(4-chlorophenyl)methyl]-N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140326
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42428057

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (CID 41140132) is N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The InChIKey is JWLQLDVUMAERQY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20FN3O7S/c21-14-2-4-15(5-3-14)32(27,28)24-7-8-29-18(24)11-23-20(26)19(25)22-10-13-1-6-16-17(9-13)31-12-30-16/h1-6,9,18H,7-8,10-12H2,(H,22,25)(H,23,26)/t18-/m0/s1.
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide has a molecular weight of 465.46 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 41140132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).