2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide

C25H34N4O5S2 — CID 155781247

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(CS(C)(=O)=O)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C25H34N4O5S2/c1-24(2,3)28-36(33,34)20-7-5-6-18(16-20)27-23(30)21-9-8-19(17-35(4,31)32)26-22(21)29-14-12-25(10-11-25)13-15-29/h5-9,16,28H,10-15,17H2,1-4H3,(H,27,30)
InChIKeyJWKMCBSGZMEYRO-UHFFFAOYSA-N
MW534.70 g/mol
LogP3.34
Rot. Bonds7

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide (PubChem CID 155781247) has the molecular formula C25H34N4O5S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide
PubChem CID155781247
Molecular FormulaC25H34N4O5S2
Molecular Weight534.70 g/mol
Exact Mass534.20
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(CS(C)(=O)=O)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C25H34N4O5S2/c1-24(2,3)28-36(33,34)20-7-5-6-18(16-20)27-23(30)21-9-8-19(17-35(4,31)32)26-22(21)29-14-12-25(10-11-25)13-15-29/h5-9,16,28H,10-15,17H2,1-4H3,(H,27,30)
InChIKeyJWKMCBSGZMEYRO-UHFFFAOYSA-N
XLogP3.34
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide (CID 155781247) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(CS(C)(=O)=O)nc2N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide?
The InChIKey is JWKMCBSGZMEYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5S2/c1-24(2,3)28-36(33,34)20-7-5-6-18(16-20)27-23(30)21-9-8-19(17-35(4,31)32)26-22(21)29-14-12-25(10-11-25)13-15-29/h5-9,16,28H,10-15,17H2,1-4H3,(H,27,30).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide has a molecular weight of 534.70 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(methylsulfonylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 155781247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).