2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide

C23H20N4O3S — CID 166230001

IUPAC2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc4c(c3)nc3n4CCCCC3)c3cccc1c23
InChIInChI=1S/C23H20N4O3S/c28-23-16-6-4-5-15-20(11-9-17(25-23)22(15)16)31(29,30)26-14-8-10-19-18(13-14)24-21-7-2-1-3-12-27(19)21/h4-6,8-11,13,26H,1-3,7,12H2,(H,25,28)
InChIKeyQDGADLHGGICWMR-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.28
Rot. Bonds3

About 2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide

2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide (PubChem CID 166230001) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide
PubChem CID166230001
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc4c(c3)nc3n4CCCCC3)c3cccc1c23
InChIInChI=1S/C23H20N4O3S/c28-23-16-6-4-5-15-20(11-9-17(25-23)22(15)16)31(29,30)26-14-8-10-19-18(13-14)24-21-7-2-1-3-12-27(19)21/h4-6,8-11,13,26H,1-3,7,12H2,(H,25,28)
InChIKeyQDGADLHGGICWMR-UHFFFAOYSA-N
XLogP4.28
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide?
The IUPAC name of 2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide (CID 166230001) is 2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide?
The canonical SMILES for 2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide is O=C1Nc2ccc(S(=O)(=O)Nc3ccc4c(c3)nc3n4CCCCC3)c3cccc1c23.
What is the InChIKey of 2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide?
The InChIKey is QDGADLHGGICWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c28-23-16-6-4-5-15-20(11-9-17(25-23)22(15)16)31(29,30)26-14-8-10-19-18(13-14)24-21-7-2-1-3-12-27(19)21/h4-6,8-11,13,26H,1-3,7,12H2,(H,25,28).
What are the key properties of 2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide?
2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide has a molecular weight of 432.51 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1H-benzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 166230001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).