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

C18H25N3O2S — CID 22393194

IUPAC5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
SMILESCCCCN1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C18H25N3O2S/c1-2-3-10-20-11-5-12-21(14-13-20)24(22,23)18-7-4-6-16-15-19-9-8-17(16)18/h4,6-9,15H,2-3,5,10-14H2,1H3
InChIKeyDNOAMEBVLRALMG-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.73
Rot. Bonds5

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

5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline (PubChem CID 22393194) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline.

Molecular Properties

Compound Name5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
PubChem CID22393194
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
SMILESCCCCN1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C18H25N3O2S/c1-2-3-10-20-11-5-12-21(14-13-20)24(22,23)18-7-4-6-16-15-19-9-8-17(16)18/h4,6-9,15H,2-3,5,10-14H2,1H3
InChIKeyDNOAMEBVLRALMG-UHFFFAOYSA-N
XLogP2.73
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 57333975
5-(3-propylpiperidin-1-yl)sulfonylisoquinoline
CID 126780577
1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone
CID 120704322
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
1-isoquinolin-5-ylsulfonyl-N-propylpiperidin-3-amine
CID 14326760
N-[3-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)iodanuidyl-propylamino]propyl]isoquinoline-5-sulfonamide
CID 155779330
1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-2-propylhydrazine
CID 68844705
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline
CID 23904900
5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22393189
2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 167952786
4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide
CID 14416514
benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate
CID 66554217

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The IUPAC name of 5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline (CID 22393194) is 5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline.
What is the SMILES notation for 5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The canonical SMILES for 5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline is CCCCN1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of 5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
The InChIKey is DNOAMEBVLRALMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-3-10-20-11-5-12-21(14-13-20)24(22,23)18-7-4-6-16-15-19-9-8-17(16)18/h4,6-9,15H,2-3,5,10-14H2,1H3.
What are the key properties of 5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline?
5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline has a molecular weight of 347.48 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline is sourced from PubChem (CID 22393194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).