4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide

C30H33BrCl2N6O4S — CID 18337906

About 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide

4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 18337906) has the molecular formula C30H33BrCl2N6O4S and a molecular weight of 724.51 g/mol. Its IUPAC name is 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide
• PubChem CID: 18337906
• Molecular Formula: C30H33BrCl2N6O4S
• Molecular Weight: 724.51 g/mol
• Exact Mass: 722.08
• IUPAC Name: 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide
• SMILES: CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(=O)NC4CCCCC4)CC3)n21
• InChI: InChI=1S/C30H33BrCl2N6O4S/c1-30(18-20-7-9-21(31)10-8-20)27(40)38(25-16-22(32)15-23(33)17-25)28-34-19-26(39(28)30)44(42,43)37-13-11-36(12-14-37)29(41)35-24-5-3-2-4-6-24/h7-10,15-17,19,24H,2-6,11-14,18H2,1H3,(H,35,41)
• InChIKey: MCJMGXLVLVHUHO-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.51
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide?

The IUPAC name of 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide (CID 18337906) is 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide?

The canonical SMILES for 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide is CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(=O)NC4CCCCC4)CC3)n21.

What is the InChIKey of 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide?

The InChIKey is MCJMGXLVLVHUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrCl2N6O4S/c1-30(18-20-7-9-21(31)10-8-20)27(40)38(25-16-22(32)15-23(33)17-25)28-34-19-26(39(28)30)44(42,43)37-13-11-36(12-14-37)29(41)35-24-5-3-2-4-6-24/h7-10,15-17,19,24H,2-6,11-14,18H2,1H3,(H,35,41).

What are the key properties of 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide?

4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 724.51 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 18337906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).