3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride

C11H12ClF2NO4S — CID 115408886

IUPAC3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1CC(=O)NCC(F)F
InChIInChI=1S/C11H12ClF2NO4S/c1-19-9-3-2-8(20(12,17)18)4-7(9)5-11(16)15-6-10(13)14/h2-4,10H,5-6H2,1H3,(H,15,16)
InChIKeyNXIXQBLZKOJYFU-UHFFFAOYSA-N
MW327.74 g/mol
LogP1.55
Rot. Bonds6

About 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride

3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride (PubChem CID 115408886) has the molecular formula C11H12ClF2NO4S and a molecular weight of 327.74 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride
PubChem CID115408886
Molecular FormulaC11H12ClF2NO4S
Molecular Weight327.74 g/mol
Exact Mass327.01
IUPAC Name3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1CC(=O)NCC(F)F
InChIInChI=1S/C11H12ClF2NO4S/c1-19-9-3-2-8(20(12,17)18)4-7(9)5-11(16)15-6-10(13)14/h2-4,10H,5-6H2,1H3,(H,15,16)
InChIKeyNXIXQBLZKOJYFU-UHFFFAOYSA-N
XLogP1.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride (CID 115408886) is 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)cc1CC(=O)NCC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride?
The InChIKey is NXIXQBLZKOJYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO4S/c1-19-9-3-2-8(20(12,17)18)4-7(9)5-11(16)15-6-10(13)14/h2-4,10H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride?
3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride has a molecular weight of 327.74 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-4-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 115408886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).