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

C22H26FN3O7S — CID 16807601

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H26FN3O7S/c1-31-18-8-3-15(13-19(18)32-2)9-10-24-21(27)22(28)25-14-20-26(11-12-33-20)34(29,30)17-6-4-16(23)5-7-17/h3-8,13,20H,9-12,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyKNEQEGRPQGLBAU-UHFFFAOYSA-N
MW495.53 g/mol
LogP0.67
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (PubChem CID 16807601) has the molecular formula C22H26FN3O7S and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
PubChem CID16807601
Molecular FormulaC22H26FN3O7S
Molecular Weight495.53 g/mol
Exact Mass495.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H26FN3O7S/c1-31-18-8-3-15(13-19(18)32-2)9-10-24-21(27)22(28)25-14-20-26(11-12-33-20)34(29,30)17-6-4-16(23)5-7-17/h3-8,13,20H,9-12,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyKNEQEGRPQGLBAU-UHFFFAOYSA-N
XLogP0.67
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 50.67
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-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 93473012
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16825556
N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 7196292
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 18561446
N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 41130214
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561376
N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 16825565
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 16807564
N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 16825528
N-[2-(2-methoxyphenyl)ethyl]-N'-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140108
N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 42399503
N-[2-(2-methoxyphenyl)ethyl]-N'-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399549

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (CID 16807601) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The InChIKey is KNEQEGRPQGLBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O7S/c1-31-18-8-3-15(13-19(18)32-2)9-10-24-21(27)22(28)25-14-20-26(11-12-33-20)34(29,30)17-6-4-16(23)5-7-17/h3-8,13,20H,9-12,14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide has a molecular weight of 495.53 g/mol, XLogP of 0.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 16807601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).