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

C20H34N4O2S — CID 40779427

IUPACN-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nn1C
InChIInChI=1S/C20H34N4O2S/c1-3-10-27(25,26)21-13-17-11-16-8-9-24(17)14-18(16)20-12-19(22-23(20)2)15-6-4-5-7-15/h12,15-18,21H,3-11,13-14H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyWEJCDYDFLIFNOL-KSZLIROESA-N
MW394.59 g/mol
LogP2.58
Rot. Bonds7

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

N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide (PubChem CID 40779427) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 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]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
PubChem CID40779427
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC NameN-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nn1C
InChIInChI=1S/C20H34N4O2S/c1-3-10-27(25,26)21-13-17-11-16-8-9-24(17)14-18(16)20-12-19(22-23(20)2)15-6-4-5-7-15/h12,15-18,21H,3-11,13-14H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyWEJCDYDFLIFNOL-KSZLIROESA-N
XLogP2.58
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide with MolForge

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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]propane-1-sulfonamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide (CID 40779427) is N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide.
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]propane-1-sulfonamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nn1C.
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]propane-1-sulfonamide?
The InChIKey is WEJCDYDFLIFNOL-KSZLIROESA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-3-10-27(25,26)21-13-17-11-16-8-9-24(17)14-18(16)20-12-19(22-23(20)2)15-6-4-5-7-15/h12,15-18,21H,3-11,13-14H2,1-2H3/t16-,17+,18-/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]propane-1-sulfonamide?
N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide has a molecular weight of 394.59 g/mol, XLogP of 2.58, 7 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]propane-1-sulfonamide is sourced from PubChem (CID 40779427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).