1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine

C11H21BrN2O2S — CID 80673941

IUPAC1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)N2CCC(CBr)C2)C1
InChIInChI=1S/C11H21BrN2O2S/c1-10-3-2-5-13(8-10)17(15,16)14-6-4-11(7-12)9-14/h10-11H,2-9H2,1H3
InChIKeyYZPINXOJJJMRCK-UHFFFAOYSA-N
MW325.27 g/mol
LogP1.68
Rot. Bonds3

About 1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine

1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine (PubChem CID 80673941) has the molecular formula C11H21BrN2O2S and a molecular weight of 325.27 g/mol. Its IUPAC name is 1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine
PubChem CID80673941
Molecular FormulaC11H21BrN2O2S
Molecular Weight325.27 g/mol
Exact Mass324.05
IUPAC Name1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)N2CCC(CBr)C2)C1
InChIInChI=1S/C11H21BrN2O2S/c1-10-3-2-5-13(8-10)17(15,16)14-6-4-11(7-12)9-14/h10-11H,2-9H2,1H3
InChIKeyYZPINXOJJJMRCK-UHFFFAOYSA-N
XLogP1.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.68
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

N-methyl-1-[1-(3-methylpiperidin-1-yl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977939
(3S)-1-(3-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine
CID 115302221
(3R)-1-(3-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962874
2-[1-[(3S)-3-methylpiperidin-1-yl]sulfonylpiperidin-4-yl]acetamide
CID 94192743
1-(4-benzylpiperidin-1-yl)sulfonyl-3-methylpiperidine
CID 75872723
1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 43503036
(3S)-1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 107225019
(3R)-1-[(3R)-3-methylpiperidin-1-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 129410180
(3R)-3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperazine
CID 104975049
1-(3-methylpiperidin-1-yl)sulfonylpiperazine;hydrochloride
CID 119961883
[1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]methanol
CID 43589679
3-ethyl-N-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidin-4-amine
CID 114507257

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine?
The IUPAC name of 1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine (CID 80673941) is 1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine.
What is the SMILES notation for 1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine?
The canonical SMILES for 1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine is CC1CCCN(S(=O)(=O)N2CCC(CBr)C2)C1.
What is the InChIKey of 1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine?
The InChIKey is YZPINXOJJJMRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2O2S/c1-10-3-2-5-13(8-10)17(15,16)14-6-4-11(7-12)9-14/h10-11H,2-9H2,1H3.
What are the key properties of 1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine?
1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine has a molecular weight of 325.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine is sourced from PubChem (CID 80673941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).