6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one

C17H18N2O3S — CID 977518

IUPAC6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCCCCC3)c3cccc1c23
InChIInChI=1S/C17H18N2O3S/c20-17-13-7-5-6-12-15(9-8-14(18-17)16(12)13)23(21,22)19-10-3-1-2-4-11-19/h5-9H,1-4,10-11H2,(H,18,20)
InChIKeyYNKSOXHOZIFYAN-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.97
Rot. Bonds2

About 6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one

6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one (PubChem CID 977518) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one
PubChem CID977518
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCCCCC3)c3cccc1c23
InChIInChI=1S/C17H18N2O3S/c20-17-13-7-5-6-12-15(9-8-14(18-17)16(12)13)23(21,22)19-10-3-1-2-4-11-19/h5-9H,1-4,10-11H2,(H,18,20)
InChIKeyYNKSOXHOZIFYAN-UHFFFAOYSA-N
XLogP2.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one (CID 977518) is 6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one is O=C1Nc2ccc(S(=O)(=O)N3CCCCCC3)c3cccc1c23.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one?
The InChIKey is YNKSOXHOZIFYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-17-13-7-5-6-12-15(9-8-14(18-17)16(12)13)23(21,22)19-10-3-1-2-4-11-19/h5-9H,1-4,10-11H2,(H,18,20).
What are the key properties of 6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one?
6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one has a molecular weight of 330.41 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 977518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).