2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide

C14H20FN3O3S — CID 120882028

IUPAC2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
SMILESCCS(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C14H20FN3O3S/c1-3-22(20,21)18(2)9-13(19)17-12-5-4-10-8-16-7-6-11(10)14(12)15/h4-5,16H,3,6-9H2,1-2H3,(H,17,19)
InChIKeyOOQSIKAIEWGVCM-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.69
Rot. Bonds5

About 2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide

2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide (PubChem CID 120882028) has the molecular formula C14H20FN3O3S and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide.

Molecular Properties

Compound Name2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
PubChem CID120882028
Molecular FormulaC14H20FN3O3S
Molecular Weight329.40 g/mol
Exact Mass329.12
IUPAC Name2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
SMILESCCS(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C14H20FN3O3S/c1-3-22(20,21)18(2)9-13(19)17-12-5-4-10-8-16-7-6-11(10)14(12)15/h4-5,16H,3,6-9H2,1-2H3,(H,17,19)
InChIKeyOOQSIKAIEWGVCM-UHFFFAOYSA-N
XLogP0.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide?
The IUPAC name of 2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide (CID 120882028) is 2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide.
What is the SMILES notation for 2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide?
The canonical SMILES for 2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide is CCS(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1F)CCNC2.
What is the InChIKey of 2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide?
The InChIKey is OOQSIKAIEWGVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3S/c1-3-22(20,21)18(2)9-13(19)17-12-5-4-10-8-16-7-6-11(10)14(12)15/h4-5,16H,3,6-9H2,1-2H3,(H,17,19).
What are the key properties of 2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide?
2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide has a molecular weight of 329.40 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide is sourced from PubChem (CID 120882028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).