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

C19H23NO2S — CID 701222

IUPAC2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H23NO2S/c1-19(2,3)17-8-10-18(11-9-17)23(21,22)20-13-12-15-6-4-5-7-16(15)14-20/h4-11H,12-14H2,1-3H3
InChIKeyFRXPCACAINLEQD-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.73
Rot. Bonds2

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

2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 701222) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID701222
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H23NO2S/c1-19(2,3)17-8-10-18(11-9-17)23(21,22)20-13-12-15-6-4-5-7-16(15)14-20/h4-11H,12-14H2,1-3H3
InChIKeyFRXPCACAINLEQD-UHFFFAOYSA-N
XLogP3.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 701222) is 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is CC(C)(C)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FRXPCACAINLEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-19(2,3)17-8-10-18(11-9-17)23(21,22)20-13-12-15-6-4-5-7-16(15)14-20/h4-11H,12-14H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 329.47 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 701222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).