4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine

C12H23ClN2O2S — CID 79183603

IUPAC4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine
SMILESCC1CN(S(=O)(=O)N2CCC(CCl)CC2)CC1C
InChIInChI=1S/C12H23ClN2O2S/c1-10-8-15(9-11(10)2)18(16,17)14-5-3-12(7-13)4-6-14/h10-12H,3-9H2,1-2H3
InChIKeyVAVQHVSEBGQIMU-UHFFFAOYSA-N
MW294.85 g/mol
LogP1.77
Rot. Bonds3

About 4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine

4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine (PubChem CID 79183603) has the molecular formula C12H23ClN2O2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine
PubChem CID79183603
Molecular FormulaC12H23ClN2O2S
Molecular Weight294.85 g/mol
Exact Mass294.12
IUPAC Name4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine
SMILESCC1CN(S(=O)(=O)N2CCC(CCl)CC2)CC1C
InChIInChI=1S/C12H23ClN2O2S/c1-10-8-15(9-11(10)2)18(16,17)14-5-3-12(7-13)4-6-14/h10-12H,3-9H2,1-2H3
InChIKeyVAVQHVSEBGQIMU-UHFFFAOYSA-N
XLogP1.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylpiperidin-1-yl)sulfonylazetidin-3-amine
CID 63765450
[1-(3,4,5-trimethylpiperazin-1-yl)sulfonylpiperidin-4-yl]methanamine
CID 114551752
[1-(2,6-dimethylmorpholin-4-yl)sulfonylpiperidin-4-yl]methanol
CID 54878650
4-methyl-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120585482
3-(2-chloroethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine
CID 63400764
(3R,4S)-3,4-dimethylpiperidine-1-sulfonamide
CID 45080623
[1-(3-methoxy-4-methylpiperidin-1-yl)sulfonylpiperidin-4-yl]methanamine
CID 102971478
(3S)-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine
CID 94340323
(3S,5S)-1-(4-benzylpiperidin-1-yl)sulfonyl-3,5-dimethylpiperidine
CID 39977519
4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 63401014
(3S,4S)-4-methyl-1-(3-methylpyrrolidin-1-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122103899
2-(chloromethyl)-3-methyl-1-pyrrolidin-1-ylsulfonylpyrrolidine
CID 102788479

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine?
The IUPAC name of 4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine (CID 79183603) is 4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine.
What is the SMILES notation for 4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine?
The canonical SMILES for 4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine is CC1CN(S(=O)(=O)N2CCC(CCl)CC2)CC1C.
What is the InChIKey of 4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine?
The InChIKey is VAVQHVSEBGQIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2O2S/c1-10-8-15(9-11(10)2)18(16,17)14-5-3-12(7-13)4-6-14/h10-12H,3-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine?
4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine has a molecular weight of 294.85 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3,4-dimethylpyrrolidin-1-yl)sulfonylpiperidine is sourced from PubChem (CID 79183603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).