7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline

C15H15NO2S — CID 10733711

IUPAC7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C15H15NO2S/c17-19(18,14-4-2-1-3-5-14)15-7-6-12-8-9-16-11-13(12)10-15/h1-7,10,16H,8-9,11H2
InChIKeyRFUAYXROQMBXQN-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.17
Rot. Bonds2

About 7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline

7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 10733711) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID10733711
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C15H15NO2S/c17-19(18,14-4-2-1-3-5-14)15-7-6-12-8-9-16-11-13(12)10-15/h1-7,10,16H,8-9,11H2
InChIKeyRFUAYXROQMBXQN-UHFFFAOYSA-N
XLogP2.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline (CID 10733711) is 7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline is O=S(=O)(c1ccccc1)c1ccc2c(c1)CNCC2.
What is the InChIKey of 7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is RFUAYXROQMBXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-19(18,14-4-2-1-3-5-14)15-7-6-12-8-9-16-11-13(12)10-15/h1-7,10,16H,8-9,11H2.
What are the key properties of 7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline?
7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 273.36 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 10733711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).