4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

C26H26BrCl2N3O4S — CID 21373029

About 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 21373029) has the molecular formula C26H26BrCl2N3O4S and a molecular weight of 627.39 g/mol. Its IUPAC name is 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 21373029
• Molecular Formula: C26H26BrCl2N3O4S
• Molecular Weight: 627.39 g/mol
• Exact Mass: 625.02
• IUPAC Name: 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1
• InChI: InChI=1S/C26H26BrCl2N3O4S/c1-36-25-5-3-2-4-24(25)30-12-14-31(15-13-30)26(33)18-32(17-19-6-9-21(28)16-23(19)29)37(34,35)22-10-7-20(27)8-11-22/h2-11,16H,12-15,17-18H2,1H3
• InChIKey: ZTDUHUQIJIWSGI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.39
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?

The IUPAC name of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 21373029) is 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

What is the SMILES notation for 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?

The canonical SMILES for 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1.

What is the InChIKey of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?

The InChIKey is ZTDUHUQIJIWSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrCl2N3O4S/c1-36-25-5-3-2-4-24(25)30-12-14-31(15-13-30)26(33)18-32(17-19-6-9-21(28)16-23(19)29)37(34,35)22-10-7-20(27)8-11-22/h2-11,16H,12-15,17-18H2,1H3.

What are the key properties of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?

4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 627.39 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 21373029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).