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

C23H32N4O2S — CID 25389075

IUPACN-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H32N4O2S/c1-26-23(14-22(25-26)17-7-5-6-8-17)21-16-27-12-11-18(21)13-19(27)15-24-30(28,29)20-9-3-2-4-10-20/h2-4,9-10,14,17-19,21,24H,5-8,11-13,15-16H2,1H3/t18-,19+,21-/m0/s1
InChIKeyGJCDSWYPLUXFTI-ZVDOUQERSA-N
MW428.60 g/mol
LogP3.23
Rot. Bonds6

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

N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 25389075) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
PubChem CID25389075
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC NameN-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H32N4O2S/c1-26-23(14-22(25-26)17-7-5-6-8-17)21-16-27-12-11-18(21)13-19(27)15-24-30(28,29)20-9-3-2-4-10-20/h2-4,9-10,14,17-19,21,24H,5-8,11-13,15-16H2,1H3/t18-,19+,21-/m0/s1
InChIKeyGJCDSWYPLUXFTI-ZVDOUQERSA-N
XLogP3.23
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (CID 25389075) is N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is Cn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The InChIKey is GJCDSWYPLUXFTI-ZVDOUQERSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-26-23(14-22(25-26)17-7-5-6-8-17)21-16-27-12-11-18(21)13-19(27)15-24-30(28,29)20-9-3-2-4-10-20/h2-4,9-10,14,17-19,21,24H,5-8,11-13,15-16H2,1H3/t18-,19+,21-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 428.60 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 25389075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).