3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one

C21H24N2O3S — CID 121153383

IUPAC3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C21H24N2O3S/c24-21(11-13-27(25,26)20-8-2-1-3-9-20)23-15-19(16-23)22-12-10-17-6-4-5-7-18(17)14-22/h1-9,19H,10-16H2
InChIKeyDMDNNJCUMQZJIR-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.12
Rot. Bonds5

About 3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one (PubChem CID 121153383) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one
PubChem CID121153383
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C21H24N2O3S/c24-21(11-13-27(25,26)20-8-2-1-3-9-20)23-15-19(16-23)22-12-10-17-6-4-5-7-18(17)14-22/h1-9,19H,10-16H2
InChIKeyDMDNNJCUMQZJIR-UHFFFAOYSA-N
XLogP2.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one 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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one
CID 121153492
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one
CID 121153497
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
CID 121153583
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
CID 121153421
3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110410948
2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid
CID 64604611
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 121153357
benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate
CID 121153569
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 121153426
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one (CID 121153383) is 3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CC(N2CCc3ccccc3C2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one?
The InChIKey is DMDNNJCUMQZJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-21(11-13-27(25,26)20-8-2-1-3-9-20)23-15-19(16-23)22-12-10-17-6-4-5-7-18(17)14-22/h1-9,19H,10-16H2.
What are the key properties of 3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one has a molecular weight of 384.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 121153383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).