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

C23H29N3O8S — CID 12005839

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H29N3O8S/c1-31-17-5-7-18(8-6-17)35(29,30)26-12-13-34-21(26)15-25-23(28)22(27)24-11-10-16-4-9-19(32-2)20(14-16)33-3/h4-9,14,21H,10-13,15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyIGLLENACFSNIEL-UHFFFAOYSA-N
MW507.57 g/mol
LogP0.53
Rot. Bonds10

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (PubChem CID 12005839) has the molecular formula C23H29N3O8S and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
PubChem CID12005839
Molecular FormulaC23H29N3O8S
Molecular Weight507.57 g/mol
Exact Mass507.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H29N3O8S/c1-31-17-5-7-18(8-6-17)35(29,30)26-12-13-34-21(26)15-25-23(28)22(27)24-11-10-16-4-9-19(32-2)20(14-16)33-3/h4-9,14,21H,10-13,15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyIGLLENACFSNIEL-UHFFFAOYSA-N
XLogP0.53
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (CID 12005839) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The InChIKey is IGLLENACFSNIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O8S/c1-31-17-5-7-18(8-6-17)35(29,30)26-12-13-34-21(26)15-25-23(28)22(27)24-11-10-16-4-9-19(32-2)20(14-16)33-3/h4-9,14,21H,10-13,15H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide has a molecular weight of 507.57 g/mol, XLogP of 0.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 12005839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).