2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C19H23NO3S — CID 39616919

IUPAC2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1OC(C)C
InChIInChI=1S/C19H23NO3S/c1-14(2)23-19-9-8-18(12-15(19)3)24(21,22)20-11-10-16-6-4-5-7-17(16)13-20/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyQOYVNTZGFCHBIK-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.53
Rot. Bonds4

About 2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 39616919) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID39616919
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1OC(C)C
InChIInChI=1S/C19H23NO3S/c1-14(2)23-19-9-8-18(12-15(19)3)24(21,22)20-11-10-16-6-4-5-7-17(16)13-20/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyQOYVNTZGFCHBIK-UHFFFAOYSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 39616919) is 2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1OC(C)C.
What is the InChIKey of 2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is QOYVNTZGFCHBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-14(2)23-19-9-8-18(12-15(19)3)24(21,22)20-11-10-16-6-4-5-7-17(16)13-20/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of 2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 345.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 39616919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).