N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide

C20H20N4O5S — CID 90619279

About N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide (PubChem CID 90619279) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
• PubChem CID: 90619279
• Molecular Formula: C20H20N4O5S
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.12
• IUPAC Name: N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
• SMILES: Cn1c(=O)oc2ccc(S(=O)(=O)NCC3CCCN3c3nc4ccccc4o3)cc21
• InChI: InChI=1S/C20H20N4O5S/c1-23-16-11-14(8-9-18(16)29-20(23)25)30(26,27)21-12-13-5-4-10-24(13)19-22-15-6-2-3-7-17(15)28-19/h2-3,6-9,11,13,21H,4-5,10,12H2,1H3
• InChIKey: UELRNXDFTNLJSW-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 110.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?

The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide (CID 90619279) is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide.

What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?

The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide is Cn1c(=O)oc2ccc(S(=O)(=O)NCC3CCCN3c3nc4ccccc4o3)cc21.

What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?

The InChIKey is UELRNXDFTNLJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-23-16-11-14(8-9-18(16)29-20(23)25)30(26,27)21-12-13-5-4-10-24(13)19-22-15-6-2-3-7-17(15)28-19/h2-3,6-9,11,13,21H,4-5,10,12H2,1H3.

What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide has a molecular weight of 428.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 90619279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).