5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline

C15H17BrN2O2S — CID 80668661

IUPAC5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CCCCC1CBr
InChIInChI=1S/C15H17BrN2O2S/c16-10-13-5-1-2-9-18(13)21(19,20)15-6-3-4-12-11-17-8-7-14(12)15/h3-4,6-8,11,13H,1-2,5,9-10H2
InChIKeyHHHLTCZYHQXOKG-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.17
Rot. Bonds3

About 5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline

5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline (PubChem CID 80668661) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline.

Molecular Properties

Compound Name5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline
PubChem CID80668661
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CCCCC1CBr
InChIInChI=1S/C15H17BrN2O2S/c16-10-13-5-1-2-9-18(13)21(19,20)15-6-3-4-12-11-17-8-7-14(12)15/h3-4,6-8,11,13H,1-2,5,9-10H2
InChIKeyHHHLTCZYHQXOKG-UHFFFAOYSA-N
XLogP3.17
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Fasudil
CID 3547
1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine
CID 3542
protein kinase inhibitor H89
CID 449241
N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide
CID 3540
Fasudil Hydrochloride
CID 163751
N-(2-Aminoethyl)isoquinoline-5-sulfonamide
CID 3544
H-89 Dihydrochloride
CID 5702541
1-(5-Isoquinolinylsulfonyl)piperazine
CID 3545
N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide
CID 3546
5-Isoquinolinesulfonic acid
CID 241599
iso-H 7
CID 1352
5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline
CID 449240

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline?
The IUPAC name of 5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline (CID 80668661) is 5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline.
What is the SMILES notation for 5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline?
The canonical SMILES for 5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline is O=S(=O)(c1cccc2cnccc12)N1CCCCC1CBr.
What is the InChIKey of 5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline?
The InChIKey is HHHLTCZYHQXOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c16-10-13-5-1-2-9-18(13)21(19,20)15-6-3-4-12-11-17-8-7-14(12)15/h3-4,6-8,11,13H,1-2,5,9-10H2.
What are the key properties of 5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline?
5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline has a molecular weight of 369.28 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline is sourced from PubChem (CID 80668661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).