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

C23H28ClN3O2S — CID 40779893

IUPAC4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O2S/c24-20-5-7-22(8-6-20)30(28,29)25-14-21-13-18-10-11-26(21)15-19(18)16-27-12-9-17-3-1-2-4-23(17)27/h1-8,18-19,21,25H,9-16H2/t18-,19+,21+/m0/s1
InChIKeyGJZKYBUJSXBBEE-QKNQBKEWSA-N
MW446.02 g/mol
LogP3.39
Rot. Bonds6

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

4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 40779893) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is 4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
PubChem CID40779893
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC Name4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O2S/c24-20-5-7-22(8-6-20)30(28,29)25-14-21-13-18-10-11-26(21)15-19(18)16-27-12-9-17-3-1-2-4-23(17)27/h1-8,18-19,21,25H,9-16H2/t18-,19+,21+/m0/s1
InChIKeyGJZKYBUJSXBBEE-QKNQBKEWSA-N
XLogP3.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-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 4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (CID 40779893) is 4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The InChIKey is GJZKYBUJSXBBEE-QKNQBKEWSA-N. The full InChI is InChI=1S/C23H28ClN3O2S/c24-20-5-7-22(8-6-20)30(28,29)25-14-21-13-18-10-11-26(21)15-19(18)16-27-12-9-17-3-1-2-4-23(17)27/h1-8,18-19,21,25H,9-16H2/t18-,19+,21+/m0/s1.
What are the key properties of 4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 446.02 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 40779893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).