4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide

C21H33F2N3O3S — CID 141050426

IUPAC4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide
SMILESC=CCCNCCCCCCOC1CCN(S(=O)(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H33F2N3O3S/c1-2-3-12-24-13-6-4-5-7-16-29-19-10-14-26(15-11-19)30(27,28)25-21-9-8-18(22)17-20(21)23/h2,8-9,17,19,24-25H,1,3-7,10-16H2
InChIKeyREESVJJBHYSPLG-UHFFFAOYSA-N
MW445.58 g/mol
LogP3.83
Rot. Bonds14

About 4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide

4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide (PubChem CID 141050426) has the molecular formula C21H33F2N3O3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide
PubChem CID141050426
Molecular FormulaC21H33F2N3O3S
Molecular Weight445.58 g/mol
Exact Mass445.22
IUPAC Name4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide
SMILESC=CCCNCCCCCCOC1CCN(S(=O)(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H33F2N3O3S/c1-2-3-12-24-13-6-4-5-7-16-29-19-10-14-26(15-11-19)30(27,28)25-21-9-8-18(22)17-20(21)23/h2,8-9,17,19,24-25H,1,3-7,10-16H2
InChIKeyREESVJJBHYSPLG-UHFFFAOYSA-N
XLogP3.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)morpholine-4-sulfonamide
CID 2978606
4-[6-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide
CID 10114486
4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
CID 10205897
1,2-Difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69195078
1,2-Difluoro-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69195628
1-Fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69195687
1-Fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69195921
1,2-Difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69197587
1,2-Difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69198357
2,4-Difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69198362
1-Fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69198380
1,4-Difluoro-2-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69199567

Frequently Asked Questions

What is the IUPAC name of 4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide?
The IUPAC name of 4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide (CID 141050426) is 4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide.
What is the SMILES notation for 4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide?
The canonical SMILES for 4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide is C=CCCNCCCCCCOC1CCN(S(=O)(=O)Nc2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide?
The InChIKey is REESVJJBHYSPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N3O3S/c1-2-3-12-24-13-6-4-5-7-16-29-19-10-14-26(15-11-19)30(27,28)25-21-9-8-18(22)17-20(21)23/h2,8-9,17,19,24-25H,1,3-7,10-16H2.
What are the key properties of 4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide?
4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide has a molecular weight of 445.58 g/mol, XLogP of 3.83, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide is sourced from PubChem (CID 141050426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).