1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone

C16H23NO4S — CID 58147398

IUPAC1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone
SMILESCCCS(=O)(=O)N1Cc2ccc(C(=O)CO)cc2C(C)(C)C1
InChIInChI=1S/C16H23NO4S/c1-4-7-22(20,21)17-9-13-6-5-12(15(19)10-18)8-14(13)16(2,3)11-17/h5-6,8,18H,4,7,9-11H2,1-3H3
InChIKeyYIAJNMBUSWLOQH-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.69
Rot. Bonds5

About 1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone

1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone (PubChem CID 58147398) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone
PubChem CID58147398
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone
SMILESCCCS(=O)(=O)N1Cc2ccc(C(=O)CO)cc2C(C)(C)C1
InChIInChI=1S/C16H23NO4S/c1-4-7-22(20,21)17-9-13-6-5-12(15(19)10-18)8-14(13)16(2,3)11-17/h5-6,8,18H,4,7,9-11H2,1-3H3
InChIKeyYIAJNMBUSWLOQH-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone?
The IUPAC name of 1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone (CID 58147398) is 1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone.
What is the SMILES notation for 1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone?
The canonical SMILES for 1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone is CCCS(=O)(=O)N1Cc2ccc(C(=O)CO)cc2C(C)(C)C1.
What is the InChIKey of 1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone?
The InChIKey is YIAJNMBUSWLOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-4-7-22(20,21)17-9-13-6-5-12(15(19)10-18)8-14(13)16(2,3)11-17/h5-6,8,18H,4,7,9-11H2,1-3H3.
What are the key properties of 1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone?
1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone has a molecular weight of 325.43 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-2-propylsulfonyl-1,3-dihydroisoquinolin-6-yl)-2-hydroxyethanone is sourced from PubChem (CID 58147398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).