3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide

C11H23ClN2O2S — CID 79585876

IUPAC3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCC1CCCCN1C
InChIInChI=1S/C11H23ClN2O2S/c1-10(7-12)9-17(15,16)13-8-11-5-3-4-6-14(11)2/h10-11,13H,3-9H2,1-2H3
InChIKeyAOTZAZCBXBAYKZ-UHFFFAOYSA-N
MW282.84 g/mol
LogP1.26
Rot. Bonds6

About 3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide

3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide (PubChem CID 79585876) has the molecular formula C11H23ClN2O2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide
PubChem CID79585876
Molecular FormulaC11H23ClN2O2S
Molecular Weight282.84 g/mol
Exact Mass282.12
IUPAC Name3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCC1CCCCN1C
InChIInChI=1S/C11H23ClN2O2S/c1-10(7-12)9-17(15,16)13-8-11-5-3-4-6-14(11)2/h10-11,13H,3-9H2,1-2H3
InChIKeyAOTZAZCBXBAYKZ-UHFFFAOYSA-N
XLogP1.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 103270071
N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide
CID 106051009
3-chloro-N-[(2-hydroxycyclopentyl)methyl]-2-methylpropane-1-sulfonamide
CID 79588970
1-(3-chloro-2-methylpropyl)sulfonyl-2-ethylpiperidine
CID 79585022
N-chloro-2-methyl-3-(1-methylpiperidin-2-yl)propan-1-amine
CID 87371691
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
CID 115329954
3-chloro-2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)propane-1-sulfonamide
CID 113411633
[(2S)-1-methylpiperidin-2-yl]methylhydrazine
CID 45087985
N-[(1-methylpiperidin-2-yl)methyl]hydroxylamine
CID 82684324
N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106094851
N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide
CID 106094880
2-(chloromethyl)-1-methylpiperidine;hydrochloride
CID 12644392

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide (CID 79585876) is 3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide is CC(CCl)CS(=O)(=O)NCC1CCCCN1C.
What is the InChIKey of 3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide?
The InChIKey is AOTZAZCBXBAYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClN2O2S/c1-10(7-12)9-17(15,16)13-8-11-5-3-4-6-14(11)2/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide?
3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide has a molecular weight of 282.84 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 79585876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).