(1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide

C16H18F2N2O3S — CID 168875567

IUPAC(1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
SMILESCN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)NCCc1ccccc1F
InChIInChI=1S/C16H18F2N2O3S/c1-20-14-9-15(11(14)8-13(18)16(20)21)24(22,23)19-7-6-10-4-2-3-5-12(10)17/h2-5,8,11,14-15,19H,6-7,9H2,1H3/t11-,14-,15-/m1/s1
InChIKeyJFDOIVHBEXKILY-KCPJHIHWSA-N
MW356.39 g/mol
LogP1.37
Rot. Bonds5

About (1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide

(1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide (PubChem CID 168875567) has the molecular formula C16H18F2N2O3S and a molecular weight of 356.39 g/mol. Its IUPAC name is (1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide.

Molecular Properties

Compound Name(1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
PubChem CID168875567
Molecular FormulaC16H18F2N2O3S
Molecular Weight356.39 g/mol
Exact Mass356.10
IUPAC Name(1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
SMILESCN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)NCCc1ccccc1F
InChIInChI=1S/C16H18F2N2O3S/c1-20-14-9-15(11(14)8-13(18)16(20)21)24(22,23)19-7-6-10-4-2-3-5-12(10)17/h2-5,8,11,14-15,19H,6-7,9H2,1H3/t11-,14-,15-/m1/s1
InChIKeyJFDOIVHBEXKILY-KCPJHIHWSA-N
XLogP1.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide with MolForge

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Related Compounds

(1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
CID 168875571
(1R,6R,7R)-4-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
CID 168875572
N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-2-(methylsulfamoyl)acetamide
CID 71975187
2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide
CID 84586110
N-[(2,5-Difluorophenyl)methyl]-2-(3-ethanesulfonamido-6-methyl-2-oxo-1,2-dihydropyridin-1-YL)acetamide
CID 91903338
(1R,6R,7R)-4-fluoro-7-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylsulfonyl]-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one
CID 177370891
(1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one
CID 177370892
US20250115569, Example 100
CID 176509346
US20250115569, Example 101
CID 176509347
US20250115569, Example 102
CID 176509348
(Z)-3-cyclopropyl-N-[2-[(4-fluorophenyl)methylsulfamoyl]ethyl]but-2-enamide
CID 53522380
N-(3-(3-fluorophenyl)-2-(2-oxopiperidin-1-yl)propyl)ethanesulfonamide
CID 71784631

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide?
The IUPAC name of (1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide (CID 168875567) is (1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide.
What is the SMILES notation for (1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide?
The canonical SMILES for (1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide is CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)NCCc1ccccc1F.
What is the InChIKey of (1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide?
The InChIKey is JFDOIVHBEXKILY-KCPJHIHWSA-N. The full InChI is InChI=1S/C16H18F2N2O3S/c1-20-14-9-15(11(14)8-13(18)16(20)21)24(22,23)19-7-6-10-4-2-3-5-12(10)17/h2-5,8,11,14-15,19H,6-7,9H2,1H3/t11-,14-,15-/m1/s1.
What are the key properties of (1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide?
(1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide has a molecular weight of 356.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide is sourced from PubChem (CID 168875567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).