1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine

C15H22ClNO3S — CID 107396129

IUPAC1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine
SMILESCOC1(C)CCCN(S(=O)(=O)Cc2cccc(CCl)c2)C1
InChIInChI=1S/C15H22ClNO3S/c1-15(20-2)7-4-8-17(12-15)21(18,19)11-14-6-3-5-13(9-14)10-16/h3,5-6,9H,4,7-8,10-12H2,1-2H3
InChIKeyNBNSCJGIURSTBP-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.76
Rot. Bonds5

About 1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine

1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine (PubChem CID 107396129) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine.

Molecular Properties

Compound Name1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine
PubChem CID107396129
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine
SMILESCOC1(C)CCCN(S(=O)(=O)Cc2cccc(CCl)c2)C1
InChIInChI=1S/C15H22ClNO3S/c1-15(20-2)7-4-8-17(12-15)21(18,19)11-14-6-3-5-13(9-14)10-16/h3,5-6,9H,4,7-8,10-12H2,1-2H3
InChIKeyNBNSCJGIURSTBP-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine?
The IUPAC name of 1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine (CID 107396129) is 1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine.
What is the SMILES notation for 1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine?
The canonical SMILES for 1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine is COC1(C)CCCN(S(=O)(=O)Cc2cccc(CCl)c2)C1.
What is the InChIKey of 1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine?
The InChIKey is NBNSCJGIURSTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-15(20-2)7-4-8-17(12-15)21(18,19)11-14-6-3-5-13(9-14)10-16/h3,5-6,9H,4,7-8,10-12H2,1-2H3.
What are the key properties of 1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine?
1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine has a molecular weight of 331.87 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(chloromethyl)phenyl]methylsulfonyl]-3-methoxy-3-methylpiperidine is sourced from PubChem (CID 107396129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).