(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide

C22H26ClN3O7S — CID 92665390

About (2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide

(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide (PubChem CID 92665390) has the molecular formula C22H26ClN3O7S and a molecular weight of 511.98 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
• PubChem CID: 92665390
• Molecular Formula: C22H26ClN3O7S
• Molecular Weight: 511.98 g/mol
• Exact Mass: 511.12
• IUPAC Name: (2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
• SMILES: COc1cc(OC)c(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1Cl
• InChI: InChI=1S/C22H26ClN3O7S/c1-12(2)8-16(21(27)24-15-10-14(23)18(31-4)11-19(15)32-5)25-34(29,30)13-6-7-17-20(9-13)33-22(28)26(17)3/h6-7,9-12,16,25H,8H2,1-5H3,(H,24,27)/t16-/m1/s1
• InChIKey: RDGABDHPSJLLGW-MRXNPFEDSA-N
• XLogP: 3.13
• TPSA: 128.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.98
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The IUPAC name of (2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide (CID 92665390) is (2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide.

What is the SMILES notation for (2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The canonical SMILES for (2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide is COc1cc(OC)c(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1Cl.

What is the InChIKey of (2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The InChIKey is RDGABDHPSJLLGW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26ClN3O7S/c1-12(2)8-16(21(27)24-15-10-14(23)18(31-4)11-19(15)32-5)25-34(29,30)13-6-7-17-20(9-13)33-22(28)26(17)3/h6-7,9-12,16,25H,8H2,1-5H3,(H,24,27)/t16-/m1/s1.

What are the key properties of (2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide has a molecular weight of 511.98 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide is sourced from PubChem (CID 92665390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).