[2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C21H24N2O3S — CID 119635281

IUPAC[2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1ccccc1CS(=O)(=O)c1ccccc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C21H24N2O3S/c24-21(23-13-12-17-10-11-18(14-23)22-17)20-9-5-4-6-16(20)15-27(25,26)19-7-2-1-3-8-19/h1-9,17-18,22H,10-15H2
InChIKeySMMWHFRWFOTXNW-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.63
Rot. Bonds4

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

[2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 119635281) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is [2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID119635281
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name[2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1ccccc1CS(=O)(=O)c1ccccc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C21H24N2O3S/c24-21(23-13-12-17-10-11-18(14-23)22-17)20-9-5-4-6-16(20)15-27(25,26)19-7-2-1-3-8-19/h1-9,17-18,22H,10-15H2
InChIKeySMMWHFRWFOTXNW-UHFFFAOYSA-N
XLogP2.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637818
(2-benzylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637270
[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119639320
[(3R)-3-aminopiperidin-1-yl]-[2-(benzenesulfonylmethyl)phenyl]methanone
CID 124593236
[2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone
CID 119414494
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
(2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635435
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119634833
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
[2-[(2-chlorophenyl)methoxy]phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638428
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-fluorophenyl)ethanone;hydrochloride
CID 84588705

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of [2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 119635281) is [2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for [2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for [2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is O=C(c1ccccc1CS(=O)(=O)c1ccccc1)N1CCC2CCC(C1)N2.
What is the InChIKey of [2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is SMMWHFRWFOTXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-21(23-13-12-17-10-11-18(14-23)22-17)20-9-5-4-6-16(20)15-27(25,26)19-7-2-1-3-8-19/h1-9,17-18,22H,10-15H2.
What are the key properties of [2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
[2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 384.50 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 119635281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).