1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol

C19H22ClNO3S — CID 154800047

IUPAC1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol
SMILESCC(O)(CN1CCc2cc(Cl)ccc2C1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H22ClNO3S/c1-19(22,16-4-7-18(8-5-16)25(2,23)24)13-21-10-9-14-11-17(20)6-3-15(14)12-21/h3-8,11,22H,9-10,12-13H2,1-2H3
InChIKeyQJXUZZMTSJIPCY-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.01
Rot. Bonds4

About 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol

1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol (PubChem CID 154800047) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol
PubChem CID154800047
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Name1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol
SMILESCC(O)(CN1CCc2cc(Cl)ccc2C1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H22ClNO3S/c1-19(22,16-4-7-18(8-5-16)25(2,23)24)13-21-10-9-14-11-17(20)6-3-15(14)12-21/h3-8,11,22H,9-10,12-13H2,1-2H3
InChIKeyQJXUZZMTSJIPCY-UHFFFAOYSA-N
XLogP3.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol?
The IUPAC name of 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol (CID 154800047) is 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol is CC(O)(CN1CCc2cc(Cl)ccc2C1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol?
The InChIKey is QJXUZZMTSJIPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3S/c1-19(22,16-4-7-18(8-5-16)25(2,23)24)13-21-10-9-14-11-17(20)6-3-15(14)12-21/h3-8,11,22H,9-10,12-13H2,1-2H3.
What are the key properties of 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol?
1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol has a molecular weight of 379.91 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylsulfonylphenyl)propan-2-ol is sourced from PubChem (CID 154800047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).