N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

C17H19N5O4S — CID 122317979

About N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 122317979) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
• PubChem CID: 122317979
• Molecular Formula: C17H19N5O4S
• Molecular Weight: 389.44 g/mol
• Exact Mass: 389.12
• IUPAC Name: N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
• SMILES: Cc1cc(N2CCCC2)nc(CNS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)n1
• InChI: InChI=1S/C17H19N5O4S/c1-11-8-16(22-6-2-3-7-22)21-15(19-11)10-18-27(24,25)12-4-5-14-13(9-12)20-17(23)26-14/h4-5,8-9,18H,2-3,6-7,10H2,1H3,(H,20,23)
• InChIKey: KZEWGGWTYKJEBI-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.44
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?

The IUPAC name of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (CID 122317979) is N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

What is the SMILES notation for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?

The canonical SMILES for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is Cc1cc(N2CCCC2)nc(CNS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)n1.

What is the InChIKey of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?

The InChIKey is KZEWGGWTYKJEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-11-8-16(22-6-2-3-7-22)21-15(19-11)10-18-27(24,25)12-4-5-14-13(9-12)20-17(23)26-14/h4-5,8-9,18H,2-3,6-7,10H2,1H3,(H,20,23).

What are the key properties of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?

N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 389.44 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122317979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).