1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine

C13H17Cl2NO2S — CID 56513515

IUPAC1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine
SMILESCC1CCCCN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2S/c1-10-4-2-3-7-16(10)19(17,18)9-11-5-6-12(14)13(15)8-11/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyZFUYSRXGBIITAI-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.70
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine

1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine (PubChem CID 56513515) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine
PubChem CID56513515
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC Name1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine
SMILESCC1CCCCN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2S/c1-10-4-2-3-7-16(10)19(17,18)9-11-5-6-12(14)13(15)8-11/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyZFUYSRXGBIITAI-UHFFFAOYSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-2-yl]methanamine
CID 119969410
1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104201
2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine
CID 90833014
2-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine
CID 58733423
2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 20718917
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
CID 56581987
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 56581849
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778189
1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959718
1-[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine
CID 119978340
(2R)-N-[(4-chlorophenyl)methyl]-2-methylpiperidine-1-sulfonamide
CID 35288491
[(2R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]methanol
CID 109478282

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine (CID 56513515) is 1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine is CC1CCCCN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine?
The InChIKey is ZFUYSRXGBIITAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-10-4-2-3-7-16(10)19(17,18)9-11-5-6-12(14)13(15)8-11/h5-6,8,10H,2-4,7,9H2,1H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine?
1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine has a molecular weight of 322.26 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine is sourced from PubChem (CID 56513515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).