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

C21H25ClN2O3S — CID 119639320

IUPAC[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C21H24N2O3S.ClH/c24-21(23-12-11-18-9-10-19(14-23)22-18)17-6-4-5-16(13-17)15-27(25,26)20-7-2-1-3-8-20;/h1-8,13,18-19,22H,9-12,14-15H2;1H
InChIKeySJFFMRAOTQFTDK-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.05
Rot. Bonds4

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

[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (PubChem CID 119639320) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is [3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
PubChem CID119639320
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C21H24N2O3S.ClH/c24-21(23-12-11-18-9-10-19(14-23)22-18)17-6-4-5-16(13-17)15-27(25,26)20-7-2-1-3-8-20;/h1-8,13,18-19,22H,9-12,14-15H2;1H
InChIKeySJFFMRAOTQFTDK-UHFFFAOYSA-N
XLogP3.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620529
[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
CID 119403801
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(methoxymethyl)phenyl]methanone
CID 119639155
[2-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635281
[3-(benzenesulfonylmethyl)furan-2-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637818
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119638414
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride
CID 119638178
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 124690886
[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride
CID 119469703
4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828071
[1-[3-(benzenesulfonylmethyl)benzoyl]piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 166197260
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 51958382

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The IUPAC name of [3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (CID 119639320) is [3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The canonical SMILES for [3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is Cl.O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of [3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The InChIKey is SJFFMRAOTQFTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S.ClH/c24-21(23-12-11-18-9-10-19(14-23)22-18)17-6-4-5-16(13-17)15-27(25,26)20-7-2-1-3-8-20;/h1-8,13,18-19,22H,9-12,14-15H2;1H.
What are the key properties of [3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride has a molecular weight of 420.96 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119639320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).