1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide

C24H31N3O3S — CID 133167879

IUPAC1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H31N3O3S/c28-24(25-14-7-15-26-17-13-20-8-4-5-9-21(20)18-26)22-10-6-16-27(19-22)31(29,30)23-11-2-1-3-12-23/h1-5,8-9,11-12,22H,6-7,10,13-19H2,(H,25,28)
InChIKeyPCJCJTGUULEXLT-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.65
Rot. Bonds7

About 1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide

1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide (PubChem CID 133167879) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide
PubChem CID133167879
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H31N3O3S/c28-24(25-14-7-15-26-17-13-20-8-4-5-9-21(20)18-26)22-10-6-16-27(19-22)31(29,30)23-11-2-1-3-12-23/h1-5,8-9,11-12,22H,6-7,10,13-19H2,(H,25,28)
InChIKeyPCJCJTGUULEXLT-UHFFFAOYSA-N
XLogP2.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073544
N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 133167771
(3S)-1-(benzenesulfonyl)-N-pentylpiperidine-3-carboxamide
CID 38767342
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 38554962
1-(benzenesulfonyl)-N-[3-(2-hydroxyethoxy)propyl]piperidine-3-carboxamide
CID 75451639
N-[3-(2,3-dihydroindol-1-yl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168284
1-(4-chlorophenyl)sulfonyl-N-[3-(2,3-dihydroindol-1-yl)propyl]piperidine-3-carboxamide
CID 133189530
(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 124626205
(3S)-1-(benzenesulfonyl)-N-(3-cyclopentyloxypropyl)piperidine-3-carboxamide
CID 99622037
1-(benzenesulfonyl)-N-[3-(4-hydroxyphenyl)propyl]piperidine-3-carboxamide
CID 86972828
1-(benzenesulfonyl)-N-[3-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 133167768
1-(benzenesulfonyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]piperidine-3-carboxamide
CID 55801257

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide (CID 133167879) is 1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide is O=C(NCCCN1CCc2ccccc2C1)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide?
The InChIKey is PCJCJTGUULEXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c28-24(25-14-7-15-26-17-13-20-8-4-5-9-21(20)18-26)22-10-6-16-27(19-22)31(29,30)23-11-2-1-3-12-23/h1-5,8-9,11-12,22H,6-7,10,13-19H2,(H,25,28).
What are the key properties of 1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide?
1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 133167879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).