S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

C24H31N3O5S2 — CID 58896314

IUPACS-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN3CCCCC3C)cc2)nc1
InChIInChI=1S/C24H31N3O5S2/c1-18-6-3-4-13-27(18)14-5-15-32-21-8-10-22(11-9-21)34(30,31)26-24-12-7-20(16-25-24)23(29)17-33-19(2)28/h7-12,16,18H,3-6,13-15,17H2,1-2H3,(H,25,26)
InChIKeyFDBOKFMCUSKHPX-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.99
Rot. Bonds11

About S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 58896314) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID58896314
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC NameS-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN3CCCCC3C)cc2)nc1
InChIInChI=1S/C24H31N3O5S2/c1-18-6-3-4-13-27(18)14-5-15-32-21-8-10-22(11-9-21)34(30,31)26-24-12-7-20(16-25-24)23(29)17-33-19(2)28/h7-12,16,18H,3-6,13-15,17H2,1-2H3,(H,25,26)
InChIKeyFDBOKFMCUSKHPX-UHFFFAOYSA-N
XLogP3.99
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (CID 58896314) is S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN3CCCCC3C)cc2)nc1.
What is the InChIKey of S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The InChIKey is FDBOKFMCUSKHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-18-6-3-4-13-27(18)14-5-15-32-21-8-10-22(11-9-21)34(30,31)26-24-12-7-20(16-25-24)23(29)17-33-19(2)28/h7-12,16,18H,3-6,13-15,17H2,1-2H3,(H,25,26).
What are the key properties of S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 505.66 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58896314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).