1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

C25H32N2O5S2 — CID 11584241

IUPAC1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
InChIInChI=1S/C25H32N2O5S2/c1-2-27-17-15-25(16-18-27,24(28)26-32-23-10-6-7-19-31-23)34(29,30)22-13-11-21(12-14-22)33-20-8-4-3-5-9-20/h3-5,8-9,11-14,23H,2,6-7,10,15-19H2,1H3,(H,26,28)
InChIKeyMMCWPCBTGDUADA-UHFFFAOYSA-N
MW504.67 g/mol
LogP4.04
Rot. Bonds8

About 1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 11584241) has the molecular formula C25H32N2O5S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is 1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID11584241
Molecular FormulaC25H32N2O5S2
Molecular Weight504.67 g/mol
Exact Mass504.18
IUPAC Name1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
InChIInChI=1S/C25H32N2O5S2/c1-2-27-17-15-25(16-18-27,24(28)26-32-23-10-6-7-19-31-23)34(29,30)22-13-11-21(12-14-22)33-20-8-4-3-5-9-20/h3-5,8-9,11-14,23H,2,6-7,10,15-19H2,1H3,(H,26,28)
InChIKeyMMCWPCBTGDUADA-UHFFFAOYSA-N
XLogP4.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11684589
1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11656495
1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46938910
1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide
CID 142845952
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 20620255
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
CID 11496929
ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 11604680
4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide
CID 20620466
4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
CID 161227337
1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 161008020
N-hydroxy-1-methylsulfonyl-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11684850
N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
CID 160746555

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (CID 11584241) is 1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is CCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1.
What is the InChIKey of 1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is MMCWPCBTGDUADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S2/c1-2-27-17-15-25(16-18-27,24(28)26-32-23-10-6-7-19-31-23)34(29,30)22-13-11-21(12-14-22)33-20-8-4-3-5-9-20/h3-5,8-9,11-14,23H,2,6-7,10,15-19H2,1H3,(H,26,28).
What are the key properties of 1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 504.67 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 11584241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).