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

C23H29N3O6S — CID 16810214

IUPACN'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C23H29N3O6S/c1-31-20-11-10-17(15-21(20)32-2)12-13-24-22(27)23(28)25-16-18-7-6-14-26(18)33(29,30)19-8-4-3-5-9-19/h3-5,8-11,15,18H,6-7,12-14,16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJGAPZFQSKOORIV-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.33
Rot. Bonds9

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

N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (PubChem CID 16810214) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
PubChem CID16810214
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC NameN'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C23H29N3O6S/c1-31-20-11-10-17(15-21(20)32-2)12-13-24-22(27)23(28)25-16-18-7-6-14-26(18)33(29,30)19-8-4-3-5-9-19/h3-5,8-11,15,18H,6-7,12-14,16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJGAPZFQSKOORIV-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'}

Analyze N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The IUPAC name of N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (CID 16810214) is N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.
What is the SMILES notation for N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The canonical SMILES for N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The InChIKey is JGAPZFQSKOORIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-31-20-11-10-17(15-21(20)32-2)12-13-24-22(27)23(28)25-16-18-7-6-14-26(18)33(29,30)19-8-4-3-5-9-19/h3-5,8-11,15,18H,6-7,12-14,16H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
N'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]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'-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 16810214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).