N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide

C24H21Cl2N3O5S2 — CID 25047916

About N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide

N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide (PubChem CID 25047916) has the molecular formula C24H21Cl2N3O5S2 and a molecular weight of 566.49 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
• PubChem CID: 25047916
• Molecular Formula: C24H21Cl2N3O5S2
• Molecular Weight: 566.49 g/mol
• Exact Mass: 565.03
• IUPAC Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)NCCc4ccc(Cl)cc4Cl)nc3c2)cc1
• InChI: InChI=1S/C24H21Cl2N3O5S2/c1-33-18-6-4-17(5-7-18)29-36(31,32)19-8-9-22-21(13-19)28-24(34-22)35-14-23(30)27-11-10-15-2-3-16(25)12-20(15)26/h2-9,12-13,29H,10-11,14H2,1H3,(H,27,30)
• InChIKey: WIVCEEJYIXYCLK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 110.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide (CID 25047916) is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide is COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)NCCc4ccc(Cl)cc4Cl)nc3c2)cc1.

What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide?

The InChIKey is WIVCEEJYIXYCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O5S2/c1-33-18-6-4-17(5-7-18)29-36(31,32)19-8-9-22-21(13-19)28-24(34-22)35-14-23(30)27-11-10-15-2-3-16(25)12-20(15)26/h2-9,12-13,29H,10-11,14H2,1H3,(H,27,30).

What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide?

N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide has a molecular weight of 566.49 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 25047916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).