6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide

C18H21F2N5O2S — CID 133399653

IUPAC6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1cc(F)cc(F)c1)c1ccc(NCC2CN3CCN2CC3)nc1
InChIInChI=1S/C18H21F2N5O2S/c19-13-7-14(20)9-15(8-13)23-28(26,27)17-1-2-18(22-11-17)21-10-16-12-24-3-5-25(16)6-4-24/h1-2,7-9,11,16,23H,3-6,10,12H2,(H,21,22)
InChIKeyRLBSBCYTFNDCDJ-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.57
Rot. Bonds6

About 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide

6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide (PubChem CID 133399653) has the molecular formula C18H21F2N5O2S and a molecular weight of 409.46 g/mol. Its IUPAC name is 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide
PubChem CID133399653
Molecular FormulaC18H21F2N5O2S
Molecular Weight409.46 g/mol
Exact Mass409.14
IUPAC Name6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1cc(F)cc(F)c1)c1ccc(NCC2CN3CCN2CC3)nc1
InChIInChI=1S/C18H21F2N5O2S/c19-13-7-14(20)9-15(8-13)23-28(26,27)17-1-2-18(22-11-17)21-10-16-12-24-3-5-25(16)6-4-24/h1-2,7-9,11,16,23H,3-6,10,12H2,(H,21,22)
InChIKeyRLBSBCYTFNDCDJ-UHFFFAOYSA-N
XLogP1.57
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide?
The IUPAC name of 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide (CID 133399653) is 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide?
The canonical SMILES for 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide is O=S(=O)(Nc1cc(F)cc(F)c1)c1ccc(NCC2CN3CCN2CC3)nc1.
What is the InChIKey of 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide?
The InChIKey is RLBSBCYTFNDCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2S/c19-13-7-14(20)9-15(8-13)23-28(26,27)17-1-2-18(22-11-17)21-10-16-12-24-3-5-25(16)6-4-24/h1-2,7-9,11,16,23H,3-6,10,12H2,(H,21,22).
What are the key properties of 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide?
6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide has a molecular weight of 409.46 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide is sourced from PubChem (CID 133399653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).