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

C21H30N6O2S2 — CID 40779815

IUPACN-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)c1cccs1
InChIInChI=1S/C21H30N6O2S2/c28-31(29,20-3-1-12-30-20)24-14-19-13-17-4-7-27(19)16-18(17)15-25-8-10-26(11-9-25)21-22-5-2-6-23-21/h1-3,5-6,12,17-19,24H,4,7-11,13-16H2/t17-,18-,19+/m0/s1
InChIKeyCDVLIMVJSORIPU-GBESFXJTSA-N
MW462.65 g/mol
LogP1.35
Rot. Bonds7

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

N-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 40779815) has the molecular formula C21H30N6O2S2 and a molecular weight of 462.65 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
PubChem CID40779815
Molecular FormulaC21H30N6O2S2
Molecular Weight462.65 g/mol
Exact Mass462.19
IUPAC NameN-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)c1cccs1
InChIInChI=1S/C21H30N6O2S2/c28-31(29,20-3-1-12-30-20)24-14-19-13-17-4-7-27(19)16-18(17)15-25-8-10-26(11-9-25)21-22-5-2-6-23-21/h1-3,5-6,12,17-19,24H,4,7-11,13-16H2/t17-,18-,19+/m0/s1
InChIKeyCDVLIMVJSORIPU-GBESFXJTSA-N
XLogP1.35
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.65
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide with MolForge

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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
N-[[5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 74736107
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,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 162797048
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
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
1-(3-methylsulfanylphenyl)-3-[[(2S,4R,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163039921
1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74736060
4-chloro-N-[[(2R,4S,5R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162904705
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 22583185

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 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) is N-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)c1cccs1.
What is the InChIKey of N-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is CDVLIMVJSORIPU-GBESFXJTSA-N. The full InChI is InChI=1S/C21H30N6O2S2/c28-31(29,20-3-1-12-30-20)24-14-19-13-17-4-7-27(19)16-18(17)15-25-8-10-26(11-9-25)21-22-5-2-6-23-21/h1-3,5-6,12,17-19,24H,4,7-11,13-16H2/t17-,18-,19+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
N-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 462.65 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 40779815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).