[3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

C19H23ClN2O4S — CID 119637818

IUPAC[3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H22N2O4S.ClH/c22-19(21-10-8-15-6-7-16(12-21)20-15)18-14(9-11-25-18)13-26(23,24)17-4-2-1-3-5-17;/h1-5,9,11,15-16,20H,6-8,10,12-13H2;1H
InChIKeyYLEDFFSLRDWGHW-UHFFFAOYSA-N
MW410.92 g/mol
LogP2.64
Rot. Bonds4

About [3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

[3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (PubChem CID 119637818) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is [3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
PubChem CID119637818
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC Name[3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H22N2O4S.ClH/c22-19(21-10-8-15-6-7-16(12-21)20-15)18-14(9-11-25-18)13-26(23,24)17-4-2-1-3-5-17;/h1-5,9,11,15-16,20H,6-8,10,12-13H2;1H
InChIKeyYLEDFFSLRDWGHW-UHFFFAOYSA-N
XLogP2.64
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635281
(3-aminopiperidin-1-yl)-[3-(benzenesulfonylmethyl)furan-2-yl]methanone
CID 119380119
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride
CID 120659603
[3-(benzenesulfonylmethyl)furan-2-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119491565
[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119639320
[3-(benzenesulfonylmethyl)furan-2-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971189
[3-(benzenesulfonylmethyl)furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 35131631
3-(benzenesulfonylmethyl)-N-cyclooctylfuran-2-carboxamide
CID 51283677
3-(benzenesulfonylmethyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 55532959
ethyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 35726189
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
(2-benzylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637270

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The IUPAC name of [3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (CID 119637818) is [3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The canonical SMILES for [3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is Cl.O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CCC2CCC(C1)N2.
What is the InChIKey of [3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The InChIKey is YLEDFFSLRDWGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S.ClH/c22-19(21-10-8-15-6-7-16(12-21)20-15)18-14(9-11-25-18)13-26(23,24)17-4-2-1-3-5-17;/h1-5,9,11,15-16,20H,6-8,10,12-13H2;1H.
What are the key properties of [3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
[3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride has a molecular weight of 410.92 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119637818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).