N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide

C24H23N3O5S — CID 3397516

IUPACN-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N3O5S/c28-24(17-6-11-22-23(14-17)32-16-31-22)26-19-7-9-20(10-8-19)33(29,30)27-13-2-1-5-21(27)18-4-3-12-25-15-18/h3-4,6-12,14-15,21H,1-2,5,13,16H2,(H,26,28)
InChIKeyJLXWVIUZQVTKNB-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.98
Rot. Bonds5

About N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3397516) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3397516
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC NameN-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N3O5S/c28-24(17-6-11-22-23(14-17)32-16-31-22)26-19-7-9-20(10-8-19)33(29,30)27-13-2-1-5-21(27)18-4-3-12-25-15-18/h3-4,6-12,14-15,21H,1-2,5,13,16H2,(H,26,28)
InChIKeyJLXWVIUZQVTKNB-UHFFFAOYSA-N
XLogP3.98
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide (CID 3397516) is N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JLXWVIUZQVTKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c28-24(17-6-11-22-23(14-17)32-16-31-22)26-19-7-9-20(10-8-19)33(29,30)27-13-2-1-5-21(27)18-4-3-12-25-15-18/h3-4,6-12,14-15,21H,1-2,5,13,16H2,(H,26,28).
What are the key properties of N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3397516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).