[5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone

C20H23NO5S — CID 102554617

IUPAC[5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CC2CCCC(C1)C2O
InChIInChI=1S/C20H23NO5S/c22-19-14-5-4-6-15(19)12-21(11-14)20(23)18-10-9-16(26-18)13-27(24,25)17-7-2-1-3-8-17/h1-3,7-10,14-15,19,22H,4-6,11-13H2
InChIKeyPTWYUJCVWUHIMX-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.49
Rot. Bonds4

About [5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone

[5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 102554617) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID102554617
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CC2CCCC(C1)C2O
InChIInChI=1S/C20H23NO5S/c22-19-14-5-4-6-15(19)12-21(11-14)20(23)18-10-9-16(26-18)13-27(24,25)17-7-2-1-3-8-17/h1-3,7-10,14-15,19,22H,4-6,11-13H2
InChIKeyPTWYUJCVWUHIMX-UHFFFAOYSA-N
XLogP2.49
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone
CID 4790235
[5-(benzenesulfonylmethyl)furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3242171
(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone
CID 156607713
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26865488
5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid
CID 124595190
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 26713370
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573978
[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5307714
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 3593661
1-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951373
[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 20859632
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 5-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55474921

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of [5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone (CID 102554617) is [5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for [5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for [5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone is O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CC2CCCC(C1)C2O.
What is the InChIKey of [5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is PTWYUJCVWUHIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c22-19-14-5-4-6-15(19)12-21(11-14)20(23)18-10-9-16(26-18)13-27(24,25)17-7-2-1-3-8-17/h1-3,7-10,14-15,19,22H,4-6,11-13H2.
What are the key properties of [5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone?
[5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 389.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 102554617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).