(3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C25H33N3O3S — CID 125073544

IUPAC(3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C25H33N3O3S/c1-20-9-11-24(12-10-20)32(30,31)28-16-4-8-23(19-28)25(29)26-14-5-15-27-17-13-21-6-2-3-7-22(21)18-27/h2-3,6-7,9-12,23H,4-5,8,13-19H2,1H3,(H,26,29)/t23-/m0/s1
InChIKeyIXKNVIVGNNFILE-QHCPKHFHSA-N
MW455.62 g/mol
LogP2.96
Rot. Bonds7

About (3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 125073544) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is (3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID125073544
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name(3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C25H33N3O3S/c1-20-9-11-24(12-10-20)32(30,31)28-16-4-8-23(19-28)25(29)26-14-5-15-27-17-13-21-6-2-3-7-22(21)18-27/h2-3,6-7,9-12,23H,4-5,8,13-19H2,1H3,(H,26,29)/t23-/m0/s1
InChIKeyIXKNVIVGNNFILE-QHCPKHFHSA-N
XLogP2.96
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 ≤ 52.96
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

1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide
CID 133167879
(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 124626205
N-[3-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119431683
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 38554962
N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 133167771
1-(benzenesulfonyl)-N-[3-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 133167768
N-(3-methoxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3156754
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
(3R)-N-[2-(dimethylamino)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156195
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596
N-[3-(2,3-dihydroindol-1-yl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168284

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 125073544) is (3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCc4ccccc4C3)C2)cc1.
What is the InChIKey of (3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is IXKNVIVGNNFILE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-20-9-11-24(12-10-20)32(30,31)28-16-4-8-23(19-28)25(29)26-14-5-15-27-17-13-21-6-2-3-7-22(21)18-27/h2-3,6-7,9-12,23H,4-5,8,13-19H2,1H3,(H,26,29)/t23-/m0/s1.
What are the key properties of (3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 455.62 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125073544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).