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

C23H28N2O4S — CID 1264393

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1C
InChIInChI=1S/C23H28N2O4S/c1-17-15-21(7-8-22(17)29-2)30(27,28)25-13-10-19(11-14-25)23(26)24-12-9-18-5-3-4-6-20(18)16-24/h3-8,15,19H,9-14,16H2,1-2H3
InChIKeyHJFUDHZGWUYEQA-UHFFFAOYSA-N
MW428.55 g/mol
LogP2.99
Rot. Bonds4

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

3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 1264393) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID1264393
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1C
InChIInChI=1S/C23H28N2O4S/c1-17-15-21(7-8-22(17)29-2)30(27,28)25-13-10-19(11-14-25)23(26)24-12-9-18-5-3-4-6-20(18)16-24/h3-8,15,19H,9-14,16H2,1-2H3
InChIKeyHJFUDHZGWUYEQA-UHFFFAOYSA-N
XLogP2.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 711111
(8aR,12aS,13aS)-12-(4-methoxyphenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307725
2-({1-[(2,5-Dimethoxyphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,2,3,4-tetrahydroisoquinoline
CID 1093361
[1-(3-Chloro-4-methoxy-benzenesulfonyl)-piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)-methanone
CID 1093376
[1-(4-Ethoxy-3-methyl-benzenesulfonyl)-piperidin-4-yl]-morpholin-4-yl-methanone
CID 3162879
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 12783193
1-Benzyl-4-[1-(4-methoxybenzenesulfonyl)piperidin-4-YL]piperazine-2,3-dione
CID 16024805
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 16316996
N-[3-keto-3-(o-anisylamino)propyl]-1-(4-methoxyphenyl)sulfonyl-isonipecotamide
CID 16414678
N-(3-((2-methoxybenzyl)amino)-3-oxopropyl)-1-(phenylsulfonyl)piperidine-4-carboxamide
CID 16421282
N-Benzyl-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-N-ethylpiperidine-4-carboxamide
CID 17516658
N-ethyl-1-(4-methoxyphenyl)sulfonyl-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 71737602

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone (CID 1264393) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone is COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1C.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is HJFUDHZGWUYEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-17-15-21(7-8-22(17)29-2)30(27,28)25-13-10-19(11-14-25)23(26)24-12-9-18-5-3-4-6-20(18)16-24/h3-8,15,19H,9-14,16H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 428.55 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 1264393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).