3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide

C13H26N2O2S — CID 107488249

IUPAC3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)NCCC1=CCNCC1
InChIInChI=1S/C13H26N2O2S/c1-13(2,3)7-11-18(16,17)15-10-6-12-4-8-14-9-5-12/h4,14-15H,5-11H2,1-3H3
InChIKeyPKKFTMPLGJSBRS-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.65
Rot. Bonds6

About 3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide

3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide (PubChem CID 107488249) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide
PubChem CID107488249
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)NCCC1=CCNCC1
InChIInChI=1S/C13H26N2O2S/c1-13(2,3)7-11-18(16,17)15-10-6-12-4-8-14-9-5-12/h4,14-15H,5-11H2,1-3H3
InChIKeyPKKFTMPLGJSBRS-UHFFFAOYSA-N
XLogP1.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide
CID 107488158
methyl 2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylsulfamoyl]acetate
CID 107487761
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]acetamide
CID 107486741
3,5-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]piperidine-1-sulfonamide
CID 107487775
4-[2-[[cyclohexyl(methyl)sulfamoyl]amino]ethyl]-1,2,3,6-tetrahydropyridine
CID 107487788
2,4,6-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide
CID 107487871
2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide;hydrochloride
CID 120721104
3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide
CID 107488204
(E)-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]but-2-enamide
CID 107486630
3,3-dimethyl-N-(2-pyrrolidin-3-ylethyl)butane-1-sulfonamide
CID 103828982
N-(3-aminopropyl)-3,3-dimethylbutane-1-sulfonamide
CID 103828845
5,6-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-1,2,4-triazin-3-amine
CID 107489073

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide?
The IUPAC name of 3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide (CID 107488249) is 3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide is CC(C)(C)CCS(=O)(=O)NCCC1=CCNCC1.
What is the InChIKey of 3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide?
The InChIKey is PKKFTMPLGJSBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-13(2,3)7-11-18(16,17)15-10-6-12-4-8-14-9-5-12/h4,14-15H,5-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide?
3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide has a molecular weight of 274.43 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 107488249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).