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

C22H33N3O4S — CID 18574924

IUPACN'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CCCCCC2)c1
InChIInChI=1S/C22H33N3O4S/c1-16-11-12-17(2)20(14-16)30(28,29)25-13-7-10-19(25)15-23-21(26)22(27)24-18-8-5-3-4-6-9-18/h11-12,14,18-19H,3-10,13,15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyXELTYGFEKCKSRB-UHFFFAOYSA-N
MW435.59 g/mol
LogP2.41
Rot. Bonds5

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

N'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 18574924) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is N'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID18574924
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC NameN'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CCCCCC2)c1
InChIInChI=1S/C22H33N3O4S/c1-16-11-12-17(2)20(14-16)30(28,29)25-13-7-10-19(25)15-23-21(26)22(27)24-18-8-5-3-4-6-9-18/h11-12,14,18-19H,3-10,13,15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyXELTYGFEKCKSRB-UHFFFAOYSA-N
XLogP2.41
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]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'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 18574924) is N'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CCCCCC2)c1.
What is the InChIKey of N'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is XELTYGFEKCKSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-16-11-12-17(2)20(14-16)30(28,29)25-13-7-10-19(25)15-23-21(26)22(27)24-18-8-5-3-4-6-9-18/h11-12,14,18-19H,3-10,13,15H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 435.59 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cycloheptyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 18574924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).