2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

C21H23N3O7S3 — CID 23797203

About 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 23797203) has the molecular formula C21H23N3O7S3 and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
• PubChem CID: 23797203
• Molecular Formula: C21H23N3O7S3
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.07
• IUPAC Name: 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
• SMILES: CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2c1
• InChI: InChI=1S/C21H23N3O7S3/c1-2-33(26,27)17-7-8-19-18(13-17)23-21(31-19)32-14-20(25)22-15-3-5-16(6-4-15)34(28,29)24-9-11-30-12-10-24/h3-8,13H,2,9-12,14H2,1H3,(H,22,25)
• InChIKey: QLBUVWGCQKVIDL-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 135.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?

The IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (CID 23797203) is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.

What is the SMILES notation for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?

The canonical SMILES for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2c1.

What is the InChIKey of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?

The InChIKey is QLBUVWGCQKVIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S3/c1-2-33(26,27)17-7-8-19-18(13-17)23-21(31-19)32-14-20(25)22-15-3-5-16(6-4-15)34(28,29)24-9-11-30-12-10-24/h3-8,13H,2,9-12,14H2,1H3,(H,22,25).

What are the key properties of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 525.63 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 23797203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).