3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide

C13H27ClN2O2S — CID 79470564

IUPAC3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide
SMILESCCC(C)CN(CC)S(=O)(=O)N1CCCC(CCl)C1
InChIInChI=1S/C13H27ClN2O2S/c1-4-12(3)10-15(5-2)19(17,18)16-8-6-7-13(9-14)11-16/h12-13H,4-11H2,1-3H3
InChIKeyZIJZJZFIXQWMNP-UHFFFAOYSA-N
MW310.89 g/mol
LogP2.55
Rot. Bonds7

About 3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide

3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide (PubChem CID 79470564) has the molecular formula C13H27ClN2O2S and a molecular weight of 310.89 g/mol. Its IUPAC name is 3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide
PubChem CID79470564
Molecular FormulaC13H27ClN2O2S
Molecular Weight310.89 g/mol
Exact Mass310.15
IUPAC Name3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide
SMILESCCC(C)CN(CC)S(=O)(=O)N1CCCC(CCl)C1
InChIInChI=1S/C13H27ClN2O2S/c1-4-12(3)10-15(5-2)19(17,18)16-8-6-7-13(9-14)11-16/h12-13H,4-11H2,1-3H3
InChIKeyZIJZJZFIXQWMNP-UHFFFAOYSA-N
XLogP2.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 52.55
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

4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide
CID 79469875
3-amino-N,N-diethylpiperidine-1-sulfonamide
CID 43210480
3-(1-aminoethyl)-N,N-diethylpiperidine-1-sulfonamide
CID 63854361
(3S)-N,N-diethyl-3-hydroxypiperidine-1-sulfonamide
CID 107225076
3-(chloromethyl)-N-(2-ethoxyethyl)-N-methylpiperidine-1-sulfonamide
CID 81063896
N-(2-cyanopropyl)-N-ethyl-3-methylpiperidine-1-sulfonamide
CID 54983626
1-[ethyl(2-ethylbutyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60859412
3-[ethyl-(3-methylpiperidin-1-yl)sulfonylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910645
3-[[3-(dimethylamino)pyrazin-2-yl]methyl]-N,N-diethylpiperidine-1-sulfonamide
CID 110113337
(3S)-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide
CID 79031251
2-[1-(diethylsulfamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198043
3-ethyl-1-propan-2-ylsulfonylpiperidine
CID 59266027

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide?
The IUPAC name of 3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide (CID 79470564) is 3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide.
What is the SMILES notation for 3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide?
The canonical SMILES for 3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide is CCC(C)CN(CC)S(=O)(=O)N1CCCC(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide?
The InChIKey is ZIJZJZFIXQWMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClN2O2S/c1-4-12(3)10-15(5-2)19(17,18)16-8-6-7-13(9-14)11-16/h12-13H,4-11H2,1-3H3.
What are the key properties of 3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide?
3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide has a molecular weight of 310.89 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide is sourced from PubChem (CID 79470564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).