N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide

C21H27N3O2S2 — CID 74736107

IUPACN-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1CC2CCN1CC2CN1CCc2ccccc21)c1cccs1
InChIInChI=1S/C21H27N3O2S2/c25-28(26,21-6-3-11-27-21)22-13-19-12-17-8-9-23(19)14-18(17)15-24-10-7-16-4-1-2-5-20(16)24/h1-6,11,17-19,22H,7-10,12-15H2
InChIKeyOKBJCVAHQCERCU-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.80
Rot. Bonds6

About N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide

N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 74736107) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
PubChem CID74736107
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC NameN-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1CC2CCN1CC2CN1CCc2ccccc21)c1cccs1
InChIInChI=1S/C21H27N3O2S2/c25-28(26,21-6-3-11-27-21)22-13-19-12-17-8-9-23(19)14-18(17)15-24-10-7-16-4-1-2-5-20(16)24/h1-6,11,17-19,22H,7-10,12-15H2
InChIKeyOKBJCVAHQCERCU-UHFFFAOYSA-N
XLogP2.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 25389221
N-[[(2S,4R,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 162796062
1-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 74736401
N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 44716371
N-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 40779815
N-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 40779620
1-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 40777187
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 162797048
N-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450980
N-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162796093
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-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylmethyl)thiophene-2-sulfonamide
CID 91354078

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide (CID 74736107) is N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is O=S(=O)(NCC1CC2CCN1CC2CN1CCc2ccccc21)c1cccs1.
What is the InChIKey of N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is OKBJCVAHQCERCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c25-28(26,21-6-3-11-27-21)22-13-19-12-17-8-9-23(19)14-18(17)15-24-10-7-16-4-1-2-5-20(16)24/h1-6,11,17-19,22H,7-10,12-15H2.
What are the key properties of N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 417.60 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 74736107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).