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

C20H22FN3O5S — CID 42399546

IUPACN'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O5S/c1-14-2-8-17(9-3-14)30(27,28)24-10-11-29-18(24)13-23-20(26)19(25)22-12-15-4-6-16(21)7-5-15/h2-9,18H,10-13H2,1H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyZLLSFVSEBQLMOY-SFHVURJKSA-N
MW435.48 g/mol
LogP0.91
Rot. Bonds6

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

N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (PubChem CID 42399546) has the molecular formula C20H22FN3O5S and a molecular weight of 435.48 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
PubChem CID42399546
Molecular FormulaC20H22FN3O5S
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC NameN'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O5S/c1-14-2-8-17(9-3-14)30(27,28)24-10-11-29-18(24)13-23-20(26)19(25)22-12-15-4-6-16(21)7-5-15/h2-9,18H,10-13H2,1H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyZLLSFVSEBQLMOY-SFHVURJKSA-N
XLogP0.91
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-chlorophenyl)methyl]-N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561526
N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 42399574
N-[[(2S)-3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 41140136
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561376
N'-[(4-fluorophenyl)methyl]-N-[[(2R)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140168
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561403
N'-[(4-methylphenyl)methyl]-N-[[(2R)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140159
N'-[(4-fluorophenyl)methyl]-N-[[(2R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399439
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16825556
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561582
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'-[(4-chlorophenyl)methyl]-N-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140325

Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (CID 42399546) is N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is Cc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The InChIKey is ZLLSFVSEBQLMOY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN3O5S/c1-14-2-8-17(9-3-14)30(27,28)24-10-11-29-18(24)13-23-20(26)19(25)22-12-15-4-6-16(21)7-5-15/h2-9,18H,10-13H2,1H3,(H,22,25)(H,23,26)/t18-/m0/s1.
What are the key properties of N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide has a molecular weight of 435.48 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 42399546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).