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

C23H29N3O7S — CID 16807598

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H29N3O7S/c1-16-4-7-18(8-5-16)34(29,30)26-12-13-33-21(26)15-25-23(28)22(27)24-11-10-17-6-9-19(31-2)20(14-17)32-3/h4-9,14,21H,10-13,15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyFPNBUSZGIHCSQT-UHFFFAOYSA-N
MW491.57 g/mol
LogP0.83
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (PubChem CID 16807598) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
PubChem CID16807598
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H29N3O7S/c1-16-4-7-18(8-5-16)34(29,30)26-12-13-33-21(26)15-25-23(28)22(27)24-11-10-17-6-9-19(31-2)20(14-17)32-3/h4-9,14,21H,10-13,15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyFPNBUSZGIHCSQT-UHFFFAOYSA-N
XLogP0.83
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 50.83
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-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (CID 16807598) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The InChIKey is FPNBUSZGIHCSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-16-4-7-18(8-5-16)34(29,30)26-12-13-33-21(26)15-25-23(28)22(27)24-11-10-17-6-9-19(31-2)20(14-17)32-3/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-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide has a molecular weight of 491.57 g/mol, XLogP of 0.83, 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-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 16807598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).