N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide

C21H24N4O3S2 — CID 26742448

IUPACN-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
SMILESCc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2cccs2)n1
InChIInChI=1S/C21H24N4O3S2/c1-14-23-18(11-19(24-14)20-4-2-8-28-20)17-13-25-7-6-15(17)10-16(25)12-22-30(26,27)21-5-3-9-29-21/h2-5,8-9,11,15-17,22H,6-7,10,12-13H2,1H3/t15-,16+,17-/m0/s1
InChIKeyFEAROZIUIDJIJX-BBWFWOEESA-N
MW444.58 g/mol
LogP3.26
Rot. Bonds6

About N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide

N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 26742448) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
PubChem CID26742448
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameN-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
SMILESCc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2cccs2)n1
InChIInChI=1S/C21H24N4O3S2/c1-14-23-18(11-19(24-14)20-4-2-8-28-20)17-13-25-7-6-15(17)10-16(25)12-22-30(26,27)21-5-3-9-29-21/h2-5,8-9,11,15-17,22H,6-7,10,12-13H2,1H3/t15-,16+,17-/m0/s1
InChIKeyFEAROZIUIDJIJX-BBWFWOEESA-N
XLogP3.26
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide (CID 26742448) is N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2cccs2)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is FEAROZIUIDJIJX-BBWFWOEESA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-14-23-18(11-19(24-14)20-4-2-8-28-20)17-13-25-7-6-15(17)10-16(25)12-22-30(26,27)21-5-3-9-29-21/h2-5,8-9,11,15-17,22H,6-7,10,12-13H2,1H3/t15-,16+,17-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 444.58 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 26742448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).