N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

C23H26N4O2S2 — CID 26742404

IUPACN-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C23H26N4O2S2/c1-16-25-21(13-22(26-16)23-8-5-11-30-23)20-15-27-10-9-17(20)12-18(27)14-24-31(28,29)19-6-3-2-4-7-19/h2-8,11,13,17-18,20,24H,9-10,12,14-15H2,1H3/t17-,18+,20-/m0/s1
InChIKeyKXWAULXQZUGWCP-NSHGMRRFSA-N
MW454.62 g/mol
LogP3.67
Rot. Bonds6

About N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 26742404) has the molecular formula C23H26N4O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
PubChem CID26742404
Molecular FormulaC23H26N4O2S2
Molecular Weight454.62 g/mol
Exact Mass454.15
IUPAC NameN-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C23H26N4O2S2/c1-16-25-21(13-22(26-16)23-8-5-11-30-23)20-15-27-10-9-17(20)12-18(27)14-24-31(28,29)19-6-3-2-4-7-19/h2-8,11,13,17-18,20,24H,9-10,12,14-15H2,1H3/t17-,18+,20-/m0/s1
InChIKeyKXWAULXQZUGWCP-NSHGMRRFSA-N
XLogP3.67
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (CID 26742404) is N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The InChIKey is KXWAULXQZUGWCP-NSHGMRRFSA-N. The full InChI is InChI=1S/C23H26N4O2S2/c1-16-25-21(13-22(26-16)23-8-5-11-30-23)20-15-27-10-9-17(20)12-18(27)14-24-31(28,29)19-6-3-2-4-7-19/h2-8,11,13,17-18,20,24H,9-10,12,14-15H2,1H3/t17-,18+,20-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 454.62 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 26742404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).