N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide

C27H37N3O3S — CID 46423937

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCC(CNC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C27H37N3O3S/c1-4-25(29-14-11-22-7-5-6-8-24(22)19-29)18-28-27(31)23-12-15-30(16-13-23)34(32,33)26-10-9-20(2)21(3)17-26/h5-10,17,23,25H,4,11-16,18-19H2,1-3H3,(H,28,31)
InChIKeyAGQVABSTNHOFHB-UHFFFAOYSA-N
MW483.68 g/mol
LogP3.66
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 46423937) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID46423937
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCC(CNC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C27H37N3O3S/c1-4-25(29-14-11-22-7-5-6-8-24(22)19-29)18-28-27(31)23-12-15-30(16-13-23)34(32,33)26-10-9-20(2)21(3)17-26/h5-10,17,23,25H,4,11-16,18-19H2,1-3H3,(H,28,31)
InChIKeyAGQVABSTNHOFHB-UHFFFAOYSA-N
XLogP3.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide
CID 46414357
1-(3,4-dimethylphenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 26695745
N-butyl-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26590850
N-(3-aminobutyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 119495981
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
1-(3,4-dimethylphenyl)sulfonyl-N-(pyrrolidin-2-ylmethyl)piperidine-4-carboxamide
CID 119510988
1-(3,4-dimethylphenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 26776108
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55610847
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]piperidine-4-carboxamide
CID 46400310
1-(3,4-dimethylphenyl)sulfonyl-N-[(1-phenylcyclopropyl)methyl]piperidine-4-carboxamide
CID 17430236
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride
CID 119430619
N-(3-aminopropyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119405837

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide (CID 46423937) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide is CCC(CNC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is AGQVABSTNHOFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-4-25(29-14-11-22-7-5-6-8-24(22)19-29)18-28-27(31)23-12-15-30(16-13-23)34(32,33)26-10-9-20(2)21(3)17-26/h5-10,17,23,25H,4,11-16,18-19H2,1-3H3,(H,28,31).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 483.68 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 46423937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).