N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide

C24H31N3O5S — CID 16830008

IUPACN'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C24H31N3O5S/c1-17-6-7-18(2)22(15-17)33(30,31)27-14-4-5-20(27)16-26-24(29)23(28)25-13-12-19-8-10-21(32-3)11-9-19/h6-11,15,20H,4-5,12-14,16H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyZXXLFCRQDJXYJT-UHFFFAOYSA-N
MW473.60 g/mol
LogP1.94
Rot. Bonds8

About N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide

N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide (PubChem CID 16830008) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
PubChem CID16830008
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC NameN'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C24H31N3O5S/c1-17-6-7-18(2)22(15-17)33(30,31)27-14-4-5-20(27)16-26-24(29)23(28)25-13-12-19-8-10-21(32-3)11-9-19/h6-11,15,20H,4-5,12-14,16H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyZXXLFCRQDJXYJT-UHFFFAOYSA-N
XLogP1.94
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The IUPAC name of N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide (CID 16830008) is N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide.
What is the SMILES notation for N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The canonical SMILES for N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The InChIKey is ZXXLFCRQDJXYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-17-6-7-18(2)22(15-17)33(30,31)27-14-4-5-20(27)16-26-24(29)23(28)25-13-12-19-8-10-21(32-3)11-9-19/h6-11,15,20H,4-5,12-14,16H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide has a molecular weight of 473.60 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 16830008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).