(2S)-N-(2,5-dimethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide

C21H25N3O7S — CID 92665526

About (2S)-N-(2,5-dimethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide

(2S)-N-(2,5-dimethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide (PubChem CID 92665526) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-(2,5-dimethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide
• PubChem CID: 92665526
• Molecular Formula: C21H25N3O7S
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.14
• IUPAC Name: (2S)-N-(2,5-dimethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide
• SMILES: COc1ccc(OC)c(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)c1
• InChI: InChI=1S/C21H25N3O7S/c1-12(2)19(20(25)22-15-10-13(29-4)6-9-17(15)30-5)23-32(27,28)14-7-8-16-18(11-14)31-21(26)24(16)3/h6-12,19,23H,1-5H3,(H,22,25)/t19-/m0/s1
• InChIKey: KGQSXXBWAQECIO-IBGZPJMESA-N
• XLogP: 2.09
• TPSA: 128.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(2,5-dimethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide (CID 92665526) is (2S)-N-(2,5-dimethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide.

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

The canonical SMILES for (2S)-N-(2,5-dimethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide is COc1ccc(OC)c(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)c1.

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

The InChIKey is KGQSXXBWAQECIO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-12(2)19(20(25)22-15-10-13(29-4)6-9-17(15)30-5)23-32(27,28)14-7-8-16-18(11-14)31-21(26)24(16)3/h6-12,19,23H,1-5H3,(H,22,25)/t19-/m0/s1.

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

(2S)-N-(2,5-dimethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide has a molecular weight of 463.51 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2,5-dimethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide is sourced from PubChem (CID 92665526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).