2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C16H17NO3S — CID 711111

IUPAC2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C16H17NO3S/c1-20-15-6-8-16(9-7-15)21(18,19)17-11-10-13-4-2-3-5-14(13)12-17/h2-9H,10-12H2,1H3
InChIKeyPGZXXCFFLOZHAQ-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.44
Rot. Bonds3

About 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 711111) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID711111
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C16H17NO3S/c1-20-15-6-8-16(9-7-15)21(18,19)17-11-10-13-4-2-3-5-14(13)12-17/h2-9H,10-12H2,1H3
InChIKeyPGZXXCFFLOZHAQ-UHFFFAOYSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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-(Phenylsulfonyl)-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 44412616
6-Fluoro-1-[(4-methoxyphenyl)sulfonyl]-2-methyl-1,2,3,4-tetrahydroquinoline
CID 2933892
2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 753266
6,7-Dimethoxy-2-(4-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline
CID 1072691
1-(3-Methoxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1131760
1-Indan-2-yl-4-(4-methoxy-benzenesulfonyl)-piperazine
CID 1151847
1-Benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 2293923
N-(4-Methoxy-benzyl)-4-(piperidine-1-sulfonyl)-benzenesulfonamide
CID 654019
1-Benzyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 660773
2-[(3,4-Dimethoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 667700
(E)-1-(4-methoxyphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193005

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 711111) is 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is PGZXXCFFLOZHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-20-15-6-8-16(9-7-15)21(18,19)17-11-10-13-4-2-3-5-14(13)12-17/h2-9H,10-12H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 303.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 711111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).