ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate

C25H23BrCl2N2O5S — CID 100794615

About ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate

ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate (PubChem CID 100794615) has the molecular formula C25H23BrCl2N2O5S and a molecular weight of 614.35 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate
• PubChem CID: 100794615
• Molecular Formula: C25H23BrCl2N2O5S
• Molecular Weight: 614.35 g/mol
• Exact Mass: 611.99
• IUPAC Name: ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C25H23BrCl2N2O5S/c1-2-35-25(32)14-17-3-8-20(9-4-17)29-24(31)16-30(15-18-5-12-22(27)23(28)13-18)36(33,34)21-10-6-19(26)7-11-21/h3-13H,2,14-16H2,1H3,(H,29,31)
• InChIKey: FVMLYWHOVITKIY-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.35
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate (CID 100794615) is ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Br)cc2)cc1.

What is the InChIKey of ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate?

The InChIKey is FVMLYWHOVITKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrCl2N2O5S/c1-2-35-25(32)14-17-3-8-20(9-4-17)29-24(31)16-30(15-18-5-12-22(27)23(28)13-18)36(33,34)21-10-6-19(26)7-11-21/h3-13H,2,14-16H2,1H3,(H,29,31).

What are the key properties of ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate?

ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate has a molecular weight of 614.35 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate is sourced from PubChem (CID 100794615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).