4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide

C23H36N2O7S2 — CID 142185907

IUPAC4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCCC1CC(C)CN(S(=O)(=O)CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)C1
InChIInChI=1S/C23H36N2O7S2/c1-3-19-15-18(2)16-25(17-19)33(27,28)14-4-11-32-20-5-7-21(8-6-20)34(29,30)23(22(24)26)9-12-31-13-10-23/h5-8,18-19H,3-4,9-17H2,1-2H3,(H2,24,26)
InChIKeyAKKAXILXVXVZPB-UHFFFAOYSA-N
MW516.68 g/mol
LogP1.96
Rot. Bonds10

About 4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide

4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 142185907) has the molecular formula C23H36N2O7S2 and a molecular weight of 516.68 g/mol. Its IUPAC name is 4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide
PubChem CID142185907
Molecular FormulaC23H36N2O7S2
Molecular Weight516.68 g/mol
Exact Mass516.20
IUPAC Name4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCCC1CC(C)CN(S(=O)(=O)CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)C1
InChIInChI=1S/C23H36N2O7S2/c1-3-19-15-18(2)16-25(17-19)33(27,28)14-4-11-32-20-5-7-21(8-6-20)34(29,30)23(22(24)26)9-12-31-13-10-23/h5-8,18-19H,3-4,9-17H2,1-2H3,(H2,24,26)
InChIKeyAKKAXILXVXVZPB-UHFFFAOYSA-N
XLogP1.96
TPSA133.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142186365
4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142185883
4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142186036
4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895923
4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895617
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate
CID 142895516
4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895678
N-hydroxy-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620571
(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
CID 2294126
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230
N-hydroxy-4-[4-[3-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoyl]amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620304

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of 4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide (CID 142185907) is 4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide is CCC1CC(C)CN(S(=O)(=O)CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)C1.
What is the InChIKey of 4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is AKKAXILXVXVZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O7S2/c1-3-19-15-18(2)16-25(17-19)33(27,28)14-4-11-32-20-5-7-21(8-6-20)34(29,30)23(22(24)26)9-12-31-13-10-23/h5-8,18-19H,3-4,9-17H2,1-2H3,(H2,24,26).
What are the key properties of 4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide?
4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 516.68 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 142185907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).