5-(3-bromopiperidin-1-yl)sulfonylisoquinoline

C14H15BrN2O2S — CID 80676002

IUPAC5-(3-bromopiperidin-1-yl)sulfonylisoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CCCC(Br)C1
InChIInChI=1S/C14H15BrN2O2S/c15-12-4-2-8-17(10-12)20(18,19)14-5-1-3-11-9-16-7-6-13(11)14/h1,3,5-7,9,12H,2,4,8,10H2
InChIKeyXMOXXAVJXJWMPU-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.78
Rot. Bonds2

About 5-(3-bromopiperidin-1-yl)sulfonylisoquinoline

5-(3-bromopiperidin-1-yl)sulfonylisoquinoline (PubChem CID 80676002) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 5-(3-bromopiperidin-1-yl)sulfonylisoquinoline.

Molecular Properties

Compound Name5-(3-bromopiperidin-1-yl)sulfonylisoquinoline
PubChem CID80676002
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name5-(3-bromopiperidin-1-yl)sulfonylisoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CCCC(Br)C1
InChIInChI=1S/C14H15BrN2O2S/c15-12-4-2-8-17(10-12)20(18,19)14-5-1-3-11-9-16-7-6-13(11)14/h1,3,5-7,9,12H,2,4,8,10H2
InChIKeyXMOXXAVJXJWMPU-UHFFFAOYSA-N
XLogP2.78
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.78
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

5-(3-propylpiperidin-1-yl)sulfonylisoquinoline
CID 126780577
1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
1-isoquinolin-5-ylsulfonyl-N-propylpiperidin-3-amine
CID 14326760
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 57333975
5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline
CID 126511189
5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline
CID 80668661
1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine
CID 154782948
1-isoquinolin-5-ylsulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779179
2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
CID 64616827
3-isoquinolin-5-ylsulfonyl-3-azabicyclo[3.2.0]heptan-1-amine
CID 118488054
9-isoquinolin-5-ylsulfonyl-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 167980397

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopiperidin-1-yl)sulfonylisoquinoline?
The IUPAC name of 5-(3-bromopiperidin-1-yl)sulfonylisoquinoline (CID 80676002) is 5-(3-bromopiperidin-1-yl)sulfonylisoquinoline.
What is the SMILES notation for 5-(3-bromopiperidin-1-yl)sulfonylisoquinoline?
The canonical SMILES for 5-(3-bromopiperidin-1-yl)sulfonylisoquinoline is O=S(=O)(c1cccc2cnccc12)N1CCCC(Br)C1.
What is the InChIKey of 5-(3-bromopiperidin-1-yl)sulfonylisoquinoline?
The InChIKey is XMOXXAVJXJWMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c15-12-4-2-8-17(10-12)20(18,19)14-5-1-3-11-9-16-7-6-13(11)14/h1,3,5-7,9,12H,2,4,8,10H2.
What are the key properties of 5-(3-bromopiperidin-1-yl)sulfonylisoquinoline?
5-(3-bromopiperidin-1-yl)sulfonylisoquinoline has a molecular weight of 355.26 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopiperidin-1-yl)sulfonylisoquinoline is sourced from PubChem (CID 80676002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).