5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline

C15H17ClN2O2S — CID 63400965

IUPAC5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CCC(CCl)CC1
InChIInChI=1S/C15H17ClN2O2S/c16-10-12-5-8-18(9-6-12)21(19,20)15-3-1-2-13-11-17-7-4-14(13)15/h1-4,7,11-12H,5-6,8-10H2
InChIKeyZANZFWDNNASBAS-UHFFFAOYSA-N
MW324.83 g/mol
LogP2.87
Rot. Bonds3

About 5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline

5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline (PubChem CID 63400965) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline.

Molecular Properties

Compound Name5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
PubChem CID63400965
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CCC(CCl)CC1
InChIInChI=1S/C15H17ClN2O2S/c16-10-12-5-8-18(9-6-12)21(19,20)15-3-1-2-13-11-17-7-4-14(13)15/h1-4,7,11-12H,5-6,8-10H2
InChIKeyZANZFWDNNASBAS-UHFFFAOYSA-N
XLogP2.87
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 167952786
1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine
CID 154782948
1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-2-propylhydrazine
CID 68844705
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline
CID 23904900
1-isoquinolin-5-ylsulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779179
5-(3-propylpiperidin-1-yl)sulfonylisoquinoline
CID 126780577
5-(3-bromopiperidin-1-yl)sulfonylisoquinoline
CID 80676002
2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
CID 64616827
5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 57333975
1-isoquinolin-5-ylsulfonyl-N-(2-phenylethyl)piperidine-4-carboxamide
CID 42476381
1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde
CID 63844332

Frequently Asked Questions

What is the IUPAC name of 5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline?
The IUPAC name of 5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline (CID 63400965) is 5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline.
What is the SMILES notation for 5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline?
The canonical SMILES for 5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline is O=S(=O)(c1cccc2cnccc12)N1CCC(CCl)CC1.
What is the InChIKey of 5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline?
The InChIKey is ZANZFWDNNASBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c16-10-12-5-8-18(9-6-12)21(19,20)15-3-1-2-13-11-17-7-4-14(13)15/h1-4,7,11-12H,5-6,8-10H2.
What are the key properties of 5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline?
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline has a molecular weight of 324.83 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline is sourced from PubChem (CID 63400965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).