1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine

C15H22ClNO3S — CID 102969093

IUPAC1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)c2cc(CCl)cc(C)c2C)C1
InChIInChI=1S/C15H22ClNO3S/c1-11-7-13(9-16)8-15(12(11)2)21(18,19)17-6-4-5-14(10-17)20-3/h7-8,14H,4-6,9-10H2,1-3H3
InChIKeyDHCBLAPYNSSYRG-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.84
Rot. Bonds4

About 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine

1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine (PubChem CID 102969093) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
PubChem CID102969093
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)c2cc(CCl)cc(C)c2C)C1
InChIInChI=1S/C15H22ClNO3S/c1-11-7-13(9-16)8-15(12(11)2)21(18,19)17-6-4-5-14(10-17)20-3/h7-8,14H,4-6,9-10H2,1-3H3
InChIKeyDHCBLAPYNSSYRG-UHFFFAOYSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.84
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

[3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]methanamine
CID 103541381
[3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonyl-4-methylphenyl]methanamine
CID 102971771
[4-chloro-3-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanol
CID 102970851
3-(3-methoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 102955371
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184083
1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969073
1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969102
[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
CID 103541087
3-(3-methoxypiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline
CID 106505482
3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 103531357
1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541208
1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine
CID 102969072

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine?
The IUPAC name of 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine (CID 102969093) is 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine.
What is the SMILES notation for 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine?
The canonical SMILES for 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine is COC1CCCN(S(=O)(=O)c2cc(CCl)cc(C)c2C)C1.
What is the InChIKey of 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine?
The InChIKey is DHCBLAPYNSSYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-11-7-13(9-16)8-15(12(11)2)21(18,19)17-6-4-5-14(10-17)20-3/h7-8,14H,4-6,9-10H2,1-3H3.
What are the key properties of 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine?
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine has a molecular weight of 331.87 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine is sourced from PubChem (CID 102969093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).