N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide

C20H29N3O4S — CID 131902198

About N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide

N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide (PubChem CID 131902198) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
• PubChem CID: 131902198
• Molecular Formula: C20H29N3O4S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.19
• IUPAC Name: N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
• SMILES: COCCN1CCC(CN(C)S(=O)(=O)c2cc(-c3cnc(C)o3)ccc2C)C1
• InChI: InChI=1S/C20H29N3O4S/c1-15-5-6-18(19-12-21-16(2)27-19)11-20(15)28(24,25)22(3)13-17-7-8-23(14-17)9-10-26-4/h5-6,11-12,17H,7-10,13-14H2,1-4H3
• InChIKey: PTJRFBBVGCGCRF-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 75.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide?

The IUPAC name of N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide (CID 131902198) is N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide.

What is the SMILES notation for N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide?

The canonical SMILES for N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide is COCCN1CCC(CN(C)S(=O)(=O)c2cc(-c3cnc(C)o3)ccc2C)C1.

What is the InChIKey of N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide?

The InChIKey is PTJRFBBVGCGCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-15-5-6-18(19-12-21-16(2)27-19)11-20(15)28(24,25)22(3)13-17-7-8-23(14-17)9-10-26-4/h5-6,11-12,17H,7-10,13-14H2,1-4H3.

What are the key properties of N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide?

N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide has a molecular weight of 407.54 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 131902198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).