1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide

C22H20F4N4O5S — CID 171633945

IUPAC1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide
SMILESCCNS(=O)(=O)C1CCN(C(=O)c2cc(C#N)c(-c3ccc4c(c3)OC(F)(F)O4)nc2C(F)F)CC1
InChIInChI=1S/C22H20F4N4O5S/c1-2-28-36(32,33)14-5-7-30(8-6-14)21(31)15-9-13(11-27)18(29-19(15)20(23)24)12-3-4-16-17(10-12)35-22(25,26)34-16/h3-4,9-10,14,20,28H,2,5-8H2,1H3
InChIKeyYLIRSBBYFANVEL-UHFFFAOYSA-N
MW528.48 g/mol
LogP3.42
Rot. Bonds6

About 1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide

1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide (PubChem CID 171633945) has the molecular formula C22H20F4N4O5S and a molecular weight of 528.48 g/mol. Its IUPAC name is 1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide.

Molecular Properties

Compound Name1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide
PubChem CID171633945
Molecular FormulaC22H20F4N4O5S
Molecular Weight528.48 g/mol
Exact Mass528.11
IUPAC Name1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide
SMILESCCNS(=O)(=O)C1CCN(C(=O)c2cc(C#N)c(-c3ccc4c(c3)OC(F)(F)O4)nc2C(F)F)CC1
InChIInChI=1S/C22H20F4N4O5S/c1-2-28-36(32,33)14-5-7-30(8-6-14)21(31)15-9-13(11-27)18(29-19(15)20(23)24)12-3-4-16-17(10-12)35-22(25,26)34-16/h3-4,9-10,14,20,28H,2,5-8H2,1H3
InChIKeyYLIRSBBYFANVEL-UHFFFAOYSA-N
XLogP3.42
TPSA121.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide?
The IUPAC name of 1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide (CID 171633945) is 1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide.
What is the SMILES notation for 1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide?
The canonical SMILES for 1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide is CCNS(=O)(=O)C1CCN(C(=O)c2cc(C#N)c(-c3ccc4c(c3)OC(F)(F)O4)nc2C(F)F)CC1.
What is the InChIKey of 1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide?
The InChIKey is YLIRSBBYFANVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O5S/c1-2-28-36(32,33)14-5-7-30(8-6-14)21(31)15-9-13(11-27)18(29-19(15)20(23)24)12-3-4-16-17(10-12)35-22(25,26)34-16/h3-4,9-10,14,20,28H,2,5-8H2,1H3.
What are the key properties of 1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide?
1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide has a molecular weight of 528.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)pyridine-3-carbonyl]-N-ethylpiperidine-4-sulfonamide is sourced from PubChem (CID 171633945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).