N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide

C21H25N3O6S — CID 16825530

IUPACN'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H25N3O6S/c1-29-17-9-7-16(8-10-17)11-12-22-20(25)21(26)23-15-19-24(13-14-30-19)31(27,28)18-5-3-2-4-6-18/h2-10,19H,11-15H2,1H3,(H,22,25)(H,23,26)
InChIKeySKHKZIIDNZKQCX-UHFFFAOYSA-N
MW447.51 g/mol
LogP0.52
Rot. Bonds8

About N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide

N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide (PubChem CID 16825530) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
PubChem CID16825530
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H25N3O6S/c1-29-17-9-7-16(8-10-17)11-12-22-20(25)21(26)23-15-19-24(13-14-30-19)31(27,28)18-5-3-2-4-6-18/h2-10,19H,11-15H2,1H3,(H,22,25)(H,23,26)
InChIKeySKHKZIIDNZKQCX-UHFFFAOYSA-N
XLogP0.52
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The IUPAC name of N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide (CID 16825530) is N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide.
What is the SMILES notation for N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The canonical SMILES for N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The InChIKey is SKHKZIIDNZKQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-29-17-9-7-16(8-10-17)11-12-22-20(25)21(26)23-15-19-24(13-14-30-19)31(27,28)18-5-3-2-4-6-18/h2-10,19H,11-15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide has a molecular weight of 447.51 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 16825530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).