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

C22H27N3O6S — CID 16825565

IUPACN'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2)cc1C
InChIInChI=1S/C22H27N3O6S/c1-16-14-18(8-9-19(16)30-2)32(28,29)25-12-13-31-20(25)15-24-22(27)21(26)23-11-10-17-6-4-3-5-7-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyFCWGLYIXCMMSLJ-UHFFFAOYSA-N
MW461.54 g/mol
LogP0.83
Rot. Bonds8

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

N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide (PubChem CID 16825565) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
PubChem CID16825565
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC NameN'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2)cc1C
InChIInChI=1S/C22H27N3O6S/c1-16-14-18(8-9-19(16)30-2)32(28,29)25-12-13-31-20(25)15-24-22(27)21(26)23-11-10-17-6-4-3-5-7-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyFCWGLYIXCMMSLJ-UHFFFAOYSA-N
XLogP0.83
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 93473012
N-[3-(dimethylamino)propyl]-N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140322
N-[2-(diethylamino)ethyl]-N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16807575
N'-[(2-chlorophenyl)methyl]-N-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140352
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16825556
N-[2-(furan-2-yl)ethyl]-N'-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130970
N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 41092805
N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 16825528
N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 41140072
N-[2-(2-methoxyphenyl)ethyl]-N'-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399549
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16807601
N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 42427977

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide (CID 16825565) is N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide is COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2)cc1C.
What is the InChIKey of N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The InChIKey is FCWGLYIXCMMSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-16-14-18(8-9-19(16)30-2)32(28,29)25-12-13-31-20(25)15-24-22(27)21(26)23-11-10-17-6-4-3-5-7-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide has a molecular weight of 461.54 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 16825565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).