3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride

C12H14ClF2NO4S — CID 82912358

IUPAC3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride
SMILESCC(C)NC(=O)C(C)Oc1c(F)cc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H14ClF2NO4S/c1-6(2)16-12(17)7(3)20-11-9(15)4-8(14)5-10(11)21(13,18)19/h4-7H,1-3H3,(H,16,17)
InChIKeyGEHXRDQLVFUFTI-UHFFFAOYSA-N
MW341.76 g/mol
LogP2.18
Rot. Bonds5

About 3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride

3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride (PubChem CID 82912358) has the molecular formula C12H14ClF2NO4S and a molecular weight of 341.76 g/mol. Its IUPAC name is 3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride
PubChem CID82912358
Molecular FormulaC12H14ClF2NO4S
Molecular Weight341.76 g/mol
Exact Mass341.03
IUPAC Name3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride
SMILESCC(C)NC(=O)C(C)Oc1c(F)cc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H14ClF2NO4S/c1-6(2)16-12(17)7(3)20-11-9(15)4-8(14)5-10(11)21(13,18)19/h4-7H,1-3H3,(H,16,17)
InChIKeyGEHXRDQLVFUFTI-UHFFFAOYSA-N
XLogP2.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-difluoro-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915058
4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82915898
2-[2-(carbamoylamino)-2-oxoethoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921537
(2R)-2-(4-fluorophenoxy)-N-propan-2-ylpropanamide
CID 94335659
5-chloro-2-fluoro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368417
3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82917077
2-(2,4-dimethyl-6-sulfamoylphenoxy)-N-propan-2-ylpropanamide
CID 82917914
5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride
CID 82910941
3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 43117984
2-(2-bromo-5-fluorophenoxy)-N-propan-2-ylpropanamide
CID 81496333
5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride
CID 82910757
5-chloro-2-methoxy-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368556

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride?
The IUPAC name of 3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride (CID 82912358) is 3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride.
What is the SMILES notation for 3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride?
The canonical SMILES for 3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride is CC(C)NC(=O)C(C)Oc1c(F)cc(F)cc1S(=O)(=O)Cl.
What is the InChIKey of 3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride?
The InChIKey is GEHXRDQLVFUFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO4S/c1-6(2)16-12(17)7(3)20-11-9(15)4-8(14)5-10(11)21(13,18)19/h4-7H,1-3H3,(H,16,17).
What are the key properties of 3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride?
3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride has a molecular weight of 341.76 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride is sourced from PubChem (CID 82912358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).