1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C29H28BrFN2O4S — CID 58324338

About 1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324338) has the molecular formula C29H28BrFN2O4S and a molecular weight of 599.52 g/mol. Its IUPAC name is 1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
• PubChem CID: 58324338
• Molecular Formula: C29H28BrFN2O4S
• Molecular Weight: 599.52 g/mol
• Exact Mass: 598.09
• IUPAC Name: 1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
• SMILES: Cc1cc(Br)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCS(=O)(=O)c2ccccc2)c1F
• InChI: InChI=1S/C29H28BrFN2O4S/c1-19-13-22(30)10-9-21(19)14-25-24(27(34)17-37-16-20-7-8-20)15-26-29(28(25)31)32-18-33(26)11-12-38(35,36)23-5-3-2-4-6-23/h2-6,9-10,13,15,18,20H,7-8,11-12,14,16-17H2,1H3
• InChIKey: OKSUNEJEDMYCJX-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 78.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.52
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?

The IUPAC name of 1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324338) is 1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

What is the SMILES notation for 1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?

The canonical SMILES for 1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is Cc1cc(Br)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCS(=O)(=O)c2ccccc2)c1F.

What is the InChIKey of 1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?

The InChIKey is OKSUNEJEDMYCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrFN2O4S/c1-19-13-22(30)10-9-21(19)14-25-24(27(34)17-37-16-20-7-8-20)15-26-29(28(25)31)32-18-33(26)11-12-38(35,36)23-5-3-2-4-6-23/h2-6,9-10,13,15,18,20H,7-8,11-12,14,16-17H2,1H3.

What are the key properties of 1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?

1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 599.52 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).