(7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone

C21H21BrN4O5S — CID 167956034

About (7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone

(7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 167956034) has the molecular formula C21H21BrN4O5S and a molecular weight of 521.39 g/mol. Its IUPAC name is (7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: (7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone
• PubChem CID: 167956034
• Molecular Formula: C21H21BrN4O5S
• Molecular Weight: 521.39 g/mol
• Exact Mass: 520.04
• IUPAC Name: (7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone
• SMILES: O=C(c1cc(Br)c2nc[nH]c2c1)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C21H21BrN4O5S/c22-16-10-14(11-17-20(16)24-13-23-17)21(27)25-4-1-5-26(7-6-25)32(28,29)15-2-3-18-19(12-15)31-9-8-30-18/h2-3,10-13H,1,4-9H2,(H,23,24)
• InChIKey: BDYIAAFFVAWRCO-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 104.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.39
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone?

The IUPAC name of (7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone (CID 167956034) is (7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for (7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone?

The canonical SMILES for (7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(Br)c2nc[nH]c2c1)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of (7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone?

The InChIKey is BDYIAAFFVAWRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O5S/c22-16-10-14(11-17-20(16)24-13-23-17)21(27)25-4-1-5-26(7-6-25)32(28,29)15-2-3-18-19(12-15)31-9-8-30-18/h2-3,10-13H,1,4-9H2,(H,23,24).

What are the key properties of (7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone?

(7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 521.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7-bromo-3H-benzimidazol-5-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 167956034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).