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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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).