4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide

C13H27ClN2O2S — CID 116815908

IUPAC4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide
SMILESCCCN1CCC(N(C)S(=O)(=O)CCCCCl)CC1
InChIInChI=1S/C13H27ClN2O2S/c1-3-9-16-10-6-13(7-11-16)15(2)19(17,18)12-5-4-8-14/h13H,3-12H2,1-2H3
InChIKeyWALBQWSSDOFTQG-UHFFFAOYSA-N
MW310.89 g/mol
LogP2.14
Rot. Bonds8

About 4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide

4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide (PubChem CID 116815908) has the molecular formula C13H27ClN2O2S and a molecular weight of 310.89 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide
PubChem CID116815908
Molecular FormulaC13H27ClN2O2S
Molecular Weight310.89 g/mol
Exact Mass310.15
IUPAC Name4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide
SMILESCCCN1CCC(N(C)S(=O)(=O)CCCCCl)CC1
InChIInChI=1S/C13H27ClN2O2S/c1-3-9-16-10-6-13(7-11-16)15(2)19(17,18)12-5-4-8-14/h13H,3-12H2,1-2H3
InChIKeyWALBQWSSDOFTQG-UHFFFAOYSA-N
XLogP2.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-methyl-N-(1-propylpiperidin-4-yl)pentanamide
CID 54916159
3-chloro-N-methyl-N-(oxan-4-yl)propane-1-sulfonamide
CID 43653909
N-methyl-N-(1-methylpiperidin-4-yl)ethanesulfonamide
CID 58035050
N-(1-benzylpiperidin-4-yl)-3-fluoro-N-methylpropane-1-sulfonamide
CID 84585904
1-[3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]propyl]piperidine-4-carboxamide
CID 69358248
N-[1-(2-tert-butylsulfanylethyl)piperidin-4-yl]-N-methylethanesulfonamide
CID 167837979
3-chloro-N-methyl-N-(thiolan-3-yl)propane-1-sulfonamide
CID 43653837
N-(1-aminopiperidin-4-yl)-N-methylethanesulfonamide
CID 123333446
N-cyclohexyl-N-methylpropane-1-sulfonamide
CID 60643282
1-propylpiperidine-4-sulfonyl chloride
CID 115000336
1-bromo-N-(1-ethylpiperidin-4-yl)-N-methylmethanesulfonamide
CID 83092528
3-chloro-N-methyl-N-(2-pyrrolidin-1-ylethyl)propane-1-sulfonamide
CID 63208860

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide (CID 116815908) is 4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide is CCCN1CCC(N(C)S(=O)(=O)CCCCCl)CC1.
What is the InChIKey of 4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide?
The InChIKey is WALBQWSSDOFTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClN2O2S/c1-3-9-16-10-6-13(7-11-16)15(2)19(17,18)12-5-4-8-14/h13H,3-12H2,1-2H3.
What are the key properties of 4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide?
4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide has a molecular weight of 310.89 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(1-propylpiperidin-4-yl)butane-1-sulfonamide is sourced from PubChem (CID 116815908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).