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

C26H32N2O5S2 — CID 11656495

IUPAC1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C26H32N2O5S2/c29-25(27-33-24-8-4-5-19-32-24)26(15-17-28(18-16-26)20-9-10-20)35(30,31)23-13-11-22(12-14-23)34-21-6-2-1-3-7-21/h1-3,6-7,11-14,20,24H,4-5,8-10,15-19H2,(H,27,29)
InChIKeyONPIBGCVMMXYFJ-UHFFFAOYSA-N
MW516.69 g/mol
LogP4.18
Rot. Bonds8

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

1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 11656495) has the molecular formula C26H32N2O5S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID11656495
Molecular FormulaC26H32N2O5S2
Molecular Weight516.69 g/mol
Exact Mass516.18
IUPAC Name1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C26H32N2O5S2/c29-25(27-33-24-8-4-5-19-32-24)26(15-17-28(18-16-26)20-9-10-20)35(30,31)23-13-11-22(12-14-23)34-21-6-2-1-3-7-21/h1-3,6-7,11-14,20,24H,4-5,8-10,15-19H2,(H,27,29)
InChIKeyONPIBGCVMMXYFJ-UHFFFAOYSA-N
XLogP4.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.18
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-ethyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11584241
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
1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 89467461
1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46938910
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
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyloxane-4-carboxamide
CID 22485342
N-hydroxy-1-methylsulfonyl-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11684850
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide
CID 22485358
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
4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide
CID 20620466

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (CID 11656495) is 1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is ONPIBGCVMMXYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S2/c29-25(27-33-24-8-4-5-19-32-24)26(15-17-28(18-16-26)20-9-10-20)35(30,31)23-13-11-22(12-14-23)34-21-6-2-1-3-7-21/h1-3,6-7,11-14,20,24H,4-5,8-10,15-19H2,(H,27,29).
What are the key properties of 1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 11656495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).