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

C23H28N2O3S — CID 91913355

IUPAC3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCC1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O3S/c26-23(24-16-14-20-8-4-5-9-21(20)18-24)13-12-19-7-6-15-25(17-19)29(27,28)22-10-2-1-3-11-22/h1-5,8-11,19H,6-7,12-18H2
InChIKeyDUQFWAXAZWCLAF-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.45
Rot. Bonds5

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

3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 91913355) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID91913355
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCC1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O3S/c26-23(24-16-14-20-8-4-5-9-21(20)18-24)13-12-19-7-6-15-25(17-19)29(27,28)22-10-2-1-3-11-22/h1-5,8-11,19H,6-7,12-18H2
InChIKeyDUQFWAXAZWCLAF-UHFFFAOYSA-N
XLogP3.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 170265341
3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid
CID 146075541
1-(benzenesulfonyl)-3-(chloromethyl)piperidine
CID 63397663
3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 91913415
1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide
CID 133167879
3-[1-(benzenesulfonyl)piperidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 91903755
cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66525483
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843
2-[1-(benzenesulfonyl)piperidin-3-yl]-N-piperidin-1-ylacetamide
CID 24962602
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide
CID 91903725

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 91913355) is 3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is O=C(CCC1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCc2ccccc2C1.
What is the InChIKey of 3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is DUQFWAXAZWCLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c26-23(24-16-14-20-8-4-5-9-21(20)18-24)13-12-19-7-6-15-25(17-19)29(27,28)22-10-2-1-3-11-22/h1-5,8-11,19H,6-7,12-18H2.
What are the key properties of 3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 412.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 91913355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).