6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide

C23H22F3N5O2S — CID 134306377

IUPAC6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3C[C@@H]4C[C@H]3CN4)n2)ccc1C(F)(F)F
InChIInChI=1S/C23H22F3N5O2S/c1-14-5-2-3-6-17(14)22-18(23(24,25)26)9-10-19(28-22)30-34(32,33)21-8-4-7-20(29-21)31-13-15-11-16(31)12-27-15/h2-10,15-16,27H,11-13H2,1H3,(H,28,30)/t15-,16-/m0/s1
InChIKeyWPBKRQWUSGGJMK-HOTGVXAUSA-N
MW489.52 g/mol
LogP3.82
Rot. Bonds5

About 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide

6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide (PubChem CID 134306377) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
PubChem CID134306377
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3C[C@@H]4C[C@H]3CN4)n2)ccc1C(F)(F)F
InChIInChI=1S/C23H22F3N5O2S/c1-14-5-2-3-6-17(14)22-18(23(24,25)26)9-10-19(28-22)30-34(32,33)21-8-4-7-20(29-21)31-13-15-11-16(31)12-27-15/h2-10,15-16,27H,11-13H2,1H3,(H,28,30)/t15-,16-/m0/s1
InChIKeyWPBKRQWUSGGJMK-HOTGVXAUSA-N
XLogP3.82
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
The IUPAC name of 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide (CID 134306377) is 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide.
What is the SMILES notation for 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
The canonical SMILES for 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3C[C@@H]4C[C@H]3CN4)n2)ccc1C(F)(F)F.
What is the InChIKey of 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
The InChIKey is WPBKRQWUSGGJMK-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-14-5-2-3-6-17(14)22-18(23(24,25)26)9-10-19(28-22)30-34(32,33)21-8-4-7-20(29-21)31-13-15-11-16(31)12-27-15/h2-10,15-16,27H,11-13H2,1H3,(H,28,30)/t15-,16-/m0/s1.
What are the key properties of 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide has a molecular weight of 489.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide is sourced from PubChem (CID 134306377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).