N-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

C23H29N3O6S — CID 16829937

IUPACN-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H29N3O6S/c1-31-19-7-5-17(6-8-19)13-14-24-22(27)23(28)25-16-18-4-3-15-26(18)33(29,30)21-11-9-20(32-2)10-12-21/h5-12,18H,3-4,13-16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyNTKJCSVRYMHQRE-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.33
Rot. Bonds9

About N-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

N-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 16829937) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID16829937
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H29N3O6S/c1-31-19-7-5-17(6-8-19)13-14-24-22(27)23(28)25-16-18-4-3-15-26(18)33(29,30)21-11-9-20(32-2)10-12-21/h5-12,18H,3-4,13-16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyNTKJCSVRYMHQRE-UHFFFAOYSA-N
XLogP1.33
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.33
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-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 16829937) is N-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is COc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is NTKJCSVRYMHQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-31-19-7-5-17(6-8-19)13-14-24-22(27)23(28)25-16-18-4-3-15-26(18)33(29,30)21-11-9-20(32-2)10-12-21/h5-12,18H,3-4,13-16H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 475.57 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-N'-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 16829937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).