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

C25H33N3O3S — CID 46414357

IUPAC1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide
SMILESCCC(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C25H33N3O3S/c1-2-23(27-15-12-20-8-6-7-9-22(20)19-27)18-26-25(29)21-13-16-28(17-14-21)32(30,31)24-10-4-3-5-11-24/h3-11,21,23H,2,12-19H2,1H3,(H,26,29)
InChIKeyXODYRSPCBKUDEZ-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.04
Rot. Bonds7

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

1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide (PubChem CID 46414357) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide
PubChem CID46414357
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide
SMILESCCC(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C25H33N3O3S/c1-2-23(27-15-12-20-8-6-7-9-22(20)19-27)18-26-25(29)21-13-16-28(17-14-21)32(30,31)24-10-4-3-5-11-24/h3-11,21,23H,2,12-19H2,1H3,(H,26,29)
InChIKeyXODYRSPCBKUDEZ-UHFFFAOYSA-N
XLogP3.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46423937
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55610847
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
[(1S)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 8504371
1-(benzenesulfonyl)-N-[2-(dimethylamino)-3-methylbutyl]piperidine-4-carboxamide
CID 24650068
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55610726
1-(benzenesulfonyl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 18110259
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
1-(benzenesulfonyl)-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 55723344
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 46414041
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-phenylcyclobutane-1-carboxamide
CID 55610943
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119850392

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide (CID 46414357) is 1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide is CCC(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide?
The InChIKey is XODYRSPCBKUDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-2-23(27-15-12-20-8-6-7-9-22(20)19-27)18-26-25(29)21-13-16-28(17-14-21)32(30,31)24-10-4-3-5-11-24/h3-11,21,23H,2,12-19H2,1H3,(H,26,29).
What are the key properties of 1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide has a molecular weight of 455.62 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide is sourced from PubChem (CID 46414357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).