2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride

C11H13ClFNO4S — CID 82910267

IUPAC2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride
SMILESCCNC(=O)CCOc1ccc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H13ClFNO4S/c1-2-14-11(15)5-6-18-9-4-3-8(13)7-10(9)19(12,16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyRVKIWAWGSAIDPC-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.66
Rot. Bonds6

About 2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride

2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride (PubChem CID 82910267) has the molecular formula C11H13ClFNO4S and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride
PubChem CID82910267
Molecular FormulaC11H13ClFNO4S
Molecular Weight309.75 g/mol
Exact Mass309.02
IUPAC Name2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride
SMILESCCNC(=O)CCOc1ccc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H13ClFNO4S/c1-2-14-11(15)5-6-18-9-4-3-8(13)7-10(9)19(12,16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyRVKIWAWGSAIDPC-UHFFFAOYSA-N
XLogP1.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910105
5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride
CID 82910757
5-fluoro-2-pentoxybenzenesulfonyl chloride
CID 62104235
2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride
CID 65094135
5-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzenesulfonyl chloride
CID 103409266
4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921179
5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
CID 103020699
5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
CID 113326287
N-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenoxy]propanamide
CID 107690752
5-fluoro-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 78986424
5-fluoro-2-pent-4-enoxybenzenesulfonyl chloride
CID 82910510
4-(4-fluoro-2-sulfamoylphenoxy)-N-methylbutanamide
CID 82915136

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride (CID 82910267) is 2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride is CCNC(=O)CCOc1ccc(F)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride?
The InChIKey is RVKIWAWGSAIDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4S/c1-2-14-11(15)5-6-18-9-4-3-8(13)7-10(9)19(12,16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride?
2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride has a molecular weight of 309.75 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 82910267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).