3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone

C22H26N2O3S — CID 113004619

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H26N2O3S/c1-17-6-2-5-9-21(17)28(26,27)24-14-11-19(12-15-24)22(25)23-13-10-18-7-3-4-8-20(18)16-23/h2-9,19H,10-16H2,1H3
InChIKeyHZFZWAJFDIJZCV-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.98
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 113004619) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID113004619
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H26N2O3S/c1-17-6-2-5-9-21(17)28(26,27)24-14-11-19(12-15-24)22(25)23-13-10-18-7-3-4-8-20(18)16-23/h2-9,19H,10-16H2,1H3
InChIKeyHZFZWAJFDIJZCV-UHFFFAOYSA-N
XLogP2.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 39633947
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 91949848
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone
CID 171998151
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
N-methyl-1-(2-methylphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 113006264
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 119099897
(4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9350947
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidin-3-yl]methanone
CID 92726850

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone (CID 113004619) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is HZFZWAJFDIJZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-17-6-2-5-9-21(17)28(26,27)24-14-11-19(12-15-24)22(25)23-13-10-18-7-3-4-8-20(18)16-23/h2-9,19H,10-16H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 398.53 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 113004619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).