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

C22H27N3O7S — CID 16807549

IUPACN'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H27N3O7S/c1-30-18-9-8-16(14-19(18)31-2)10-11-23-21(26)22(27)24-15-20-25(12-13-32-20)33(28,29)17-6-4-3-5-7-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeySXOVHTXYMTZHCT-UHFFFAOYSA-N
MW477.54 g/mol
LogP0.53
Rot. Bonds9

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

N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (PubChem CID 16807549) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
PubChem CID16807549
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC NameN'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H27N3O7S/c1-30-18-9-8-16(14-19(18)31-2)10-11-23-21(26)22(27)24-15-20-25(12-13-32-20)33(28,29)17-6-4-3-5-7-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeySXOVHTXYMTZHCT-UHFFFAOYSA-N
XLogP0.53
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)ethyl]oxamide?
The IUPAC name of N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (CID 16807549) is N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.
What is the SMILES notation for N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The canonical SMILES for N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The InChIKey is SXOVHTXYMTZHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-30-18-9-8-16(14-19(18)31-2)10-11-23-21(26)22(27)24-15-20-25(12-13-32-20)33(28,29)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-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide has a molecular weight of 477.54 g/mol, XLogP of 0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 16807549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).