2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide

C27H21BrCl2N2O4S — CID 126213007

About 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide

2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide (PubChem CID 126213007) has the molecular formula C27H21BrCl2N2O4S and a molecular weight of 620.35 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide
• PubChem CID: 126213007
• Molecular Formula: C27H21BrCl2N2O4S
• Molecular Weight: 620.35 g/mol
• Exact Mass: 617.98
• IUPAC Name: 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide
• SMILES: O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C27H21BrCl2N2O4S/c28-20-7-13-24(14-8-20)37(34,35)32(17-19-6-15-25(29)26(30)16-19)18-27(33)31-21-9-11-23(12-10-21)36-22-4-2-1-3-5-22/h1-16H,17-18H2,(H,31,33)
• InChIKey: LKAVTNNDCLGPBL-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.35
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide?

The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide (CID 126213007) is 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide.

What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide?

The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide is O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide?

The InChIKey is LKAVTNNDCLGPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrCl2N2O4S/c28-20-7-13-24(14-8-20)37(34,35)32(17-19-6-15-25(29)26(30)16-19)18-27(33)31-21-9-11-23(12-10-21)36-22-4-2-1-3-5-22/h1-16H,17-18H2,(H,31,33).

What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide?

2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 620.35 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 126213007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).