4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride

C11H12ClF2NO4S — CID 82921179

IUPAC4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride
SMILESCCNC(=O)CCOc1c(F)cc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C11H12ClF2NO4S/c1-2-15-10(16)3-4-19-11-8(13)5-7(6-9(11)14)20(12,17)18/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyUSFVRMMCSUANNW-UHFFFAOYSA-N
MW327.74 g/mol
LogP1.80
Rot. Bonds6

About 4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride

4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride (PubChem CID 82921179) has the molecular formula C11H12ClF2NO4S and a molecular weight of 327.74 g/mol. Its IUPAC name is 4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride
PubChem CID82921179
Molecular FormulaC11H12ClF2NO4S
Molecular Weight327.74 g/mol
Exact Mass327.01
IUPAC Name4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride
SMILESCCNC(=O)CCOc1c(F)cc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C11H12ClF2NO4S/c1-2-15-10(16)3-4-19-11-8(13)5-7(6-9(11)14)20(12,17)18/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyUSFVRMMCSUANNW-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,6-difluoro-4-sulfamoylphenoxy)-N-ethylpropanamide
CID 82919006
4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921031
3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid
CID 81268857
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 79882732
2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride
CID 82910267
4-[2-(ethylamino)-2-oxoethoxy]-3-fluorobenzenesulfonyl chloride
CID 82917384
3,5-dibromo-4-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910242
3,5-difluoro-4-(2-methylidenebutoxy)benzenesulfonyl chloride
CID 82921830
4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride
CID 82927491
3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 107738631
methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate
CID 161085130
3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82921324

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride?
The IUPAC name of 4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride (CID 82921179) is 4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride?
The canonical SMILES for 4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride is CCNC(=O)CCOc1c(F)cc(S(=O)(=O)Cl)cc1F.
What is the InChIKey of 4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride?
The InChIKey is USFVRMMCSUANNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO4S/c1-2-15-10(16)3-4-19-11-8(13)5-7(6-9(11)14)20(12,17)18/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride?
4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride has a molecular weight of 327.74 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 82921179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).