5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline

C18H25N3O2S — CID 22393189

IUPAC5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
SMILESCCCCC1CNCCN(S(=O)(=O)c2cccc3cnccc23)C1
InChIInChI=1S/C18H25N3O2S/c1-2-3-5-15-12-20-10-11-21(14-15)24(22,23)18-7-4-6-16-13-19-9-8-17(16)18/h4,6-9,13,15,20H,2-3,5,10-12,14H2,1H3
InChIKeyZORUZQHLSMGYFV-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.64
Rot. Bonds5

About 5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline

5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline (PubChem CID 22393189) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline.

Molecular Properties

Compound Name5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
PubChem CID22393189
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
SMILESCCCCC1CNCCN(S(=O)(=O)c2cccc3cnccc23)C1
InChIInChI=1S/C18H25N3O2S/c1-2-3-5-15-12-20-10-11-21(14-15)24(22,23)18-7-4-6-16-13-19-9-8-17(16)18/h4,6-9,13,15,20H,2-3,5,10-12,14H2,1H3
InChIKeyZORUZQHLSMGYFV-UHFFFAOYSA-N
XLogP2.64
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The IUPAC name of 5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline (CID 22393189) is 5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline.
What is the SMILES notation for 5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The canonical SMILES for 5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline is CCCCC1CNCCN(S(=O)(=O)c2cccc3cnccc23)C1.
What is the InChIKey of 5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The InChIKey is ZORUZQHLSMGYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-3-5-15-12-20-10-11-21(14-15)24(22,23)18-7-4-6-16-13-19-9-8-17(16)18/h4,6-9,13,15,20H,2-3,5,10-12,14H2,1H3.
What are the key properties of 5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline has a molecular weight of 347.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline is sourced from PubChem (CID 22393189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).