5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one

C25H26BrCl2N5O4S — CID 18337987

About 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one

5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one (PubChem CID 18337987) has the molecular formula C25H26BrCl2N5O4S and a molecular weight of 643.39 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one.

Molecular Properties

• Compound Name: 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
• PubChem CID: 18337987
• Molecular Formula: C25H26BrCl2N5O4S
• Molecular Weight: 643.39 g/mol
• Exact Mass: 641.03
• IUPAC Name: 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
• SMILES: CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(CCO)CC3)n21
• InChI: InChI=1S/C25H26BrCl2N5O4S/c1-25(15-17-2-4-18(26)5-3-17)23(35)32(21-13-19(27)12-20(28)14-21)24-29-16-22(33(24)25)38(36,37)31-8-6-30(7-9-31)10-11-34/h2-5,12-14,16,34H,6-11,15H2,1H3
• InChIKey: OBLVWHHKWXPHGI-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.39
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one?

The IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one (CID 18337987) is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one.

What is the SMILES notation for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one?

The canonical SMILES for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one is CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(CCO)CC3)n21.

What is the InChIKey of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one?

The InChIKey is OBLVWHHKWXPHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrCl2N5O4S/c1-25(15-17-2-4-18(26)5-3-17)23(35)32(21-13-19(27)12-20(28)14-21)24-29-16-22(33(24)25)38(36,37)31-8-6-30(7-9-31)10-11-34/h2-5,12-14,16,34H,6-11,15H2,1H3.

What are the key properties of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one?

5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one has a molecular weight of 643.39 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 18337987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).