N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide

C18H29N3O2S — CID 86928437

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide
SMILESCC1CC(C)CN(S(=O)(=O)NCCN2CCc3ccccc3C2)C1
InChIInChI=1S/C18H29N3O2S/c1-15-11-16(2)13-21(12-15)24(22,23)19-8-10-20-9-7-17-5-3-4-6-18(17)14-20/h3-6,15-16,19H,7-14H2,1-2H3
InChIKeyZBBBNJMPOCQJEX-UHFFFAOYSA-N
MW351.52 g/mol
LogP1.86
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide (PubChem CID 86928437) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide
PubChem CID86928437
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide
SMILESCC1CC(C)CN(S(=O)(=O)NCCN2CCc3ccccc3C2)C1
InChIInChI=1S/C18H29N3O2S/c1-15-11-16(2)13-21(12-15)24(22,23)19-8-10-20-9-7-17-5-3-4-6-18(17)14-20/h3-6,15-16,19H,7-14H2,1-2H3
InChIKeyZBBBNJMPOCQJEX-UHFFFAOYSA-N
XLogP1.86
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propane-2-sulfonamide
CID 47371840
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
(3R,5R)-N-[(3R)-3-hydroxy-3-phenylpropyl]-3,5-dimethylpiperidine-1-sulfonamide
CID 99850353
3,5-dimethyl-N-propylpiperidine-1-sulfonamide
CID 43243297
2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 141217654
N-(2-aminoethyl)-3,5-dimethylpiperidine-1-sulfonamide
CID 43603509
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 51415840
(3R)-3-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-sulfonamide
CID 51939583
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfamoyl]phenyl]acetamide
CID 42428482
N-[2-(cyclopropylamino)ethyl]-3,5-dimethylpiperidine-1-sulfonamide
CID 62665167
3,5-dimethyl-N-(1H-pyrrol-3-ylmethyl)piperidine-1-sulfonamide
CID 106386158
3,5-dimethyl-N-[2-(methylamino)ethyl]piperidine-1-sulfonamide;hydrochloride
CID 119973056

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide (CID 86928437) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide is CC1CC(C)CN(S(=O)(=O)NCCN2CCc3ccccc3C2)C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide?
The InChIKey is ZBBBNJMPOCQJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-15-11-16(2)13-21(12-15)24(22,23)19-8-10-20-9-7-17-5-3-4-6-18(17)14-20/h3-6,15-16,19H,7-14H2,1-2H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide has a molecular weight of 351.52 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3,5-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 86928437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).