N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide

C20H24N4O3S2 — CID 162795792

IUPACN-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
SMILESCn1nc(-c2ccco2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1
InChIInChI=1S/C20H24N4O3S2/c1-23-18(11-17(22-23)19-4-2-8-27-19)16-13-24-7-6-14(16)10-15(24)12-21-29(25,26)20-5-3-9-28-20/h2-5,8-9,11,14-16,21H,6-7,10,12-13H2,1H3/t14-,15+,16+/m0/s1
InChIKeySNYKAEGMSKSXGY-ARFHVFGLSA-N
MW432.57 g/mol
LogP2.90
Rot. Bonds6

About N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide

N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 162795792) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
PubChem CID162795792
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC NameN-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
SMILESCn1nc(-c2ccco2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1
InChIInChI=1S/C20H24N4O3S2/c1-23-18(11-17(22-23)19-4-2-8-27-19)16-13-24-7-6-14(16)10-15(24)12-21-29(25,26)20-5-3-9-28-20/h2-5,8-9,11,14-16,21H,6-7,10,12-13H2,1H3/t14-,15+,16+/m0/s1
InChIKeySNYKAEGMSKSXGY-ARFHVFGLSA-N
XLogP2.90
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 40779187
N-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
CID 74735621
N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 162795795
N-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 74735611
N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide
CID 163076641
1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 162915393
N-[4-[[(2R,4R,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 163005716
2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450829
[(2R,4S,5R)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate
CID 25389560
N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162796111
N-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 74735593
N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162804838

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide (CID 162795792) is N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is Cn1nc(-c2ccco2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1.
What is the InChIKey of N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is SNYKAEGMSKSXGY-ARFHVFGLSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-23-18(11-17(22-23)19-4-2-8-27-19)16-13-24-7-6-14(16)10-15(24)12-21-29(25,26)20-5-3-9-28-20/h2-5,8-9,11,14-16,21H,6-7,10,12-13H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 432.57 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 162795792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).