4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride

C10H9ClF2N2O5S — CID 82911539

IUPAC4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride
SMILESCC(Oc1ccc(S(=O)(=O)Cl)c(F)c1F)C(=O)NC(N)=O
InChIInChI=1S/C10H9ClF2N2O5S/c1-4(9(16)15-10(14)17)20-5-2-3-6(21(11,18)19)8(13)7(5)12/h2-4H,1H3,(H3,14,15,16,17)
InChIKeyLSUVAJKWYRNDOP-UHFFFAOYSA-N
MW342.71 g/mol
LogP0.85
Rot. Bonds4

About 4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride

4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride (PubChem CID 82911539) has the molecular formula C10H9ClF2N2O5S and a molecular weight of 342.71 g/mol. Its IUPAC name is 4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride
PubChem CID82911539
Molecular FormulaC10H9ClF2N2O5S
Molecular Weight342.71 g/mol
Exact Mass341.99
IUPAC Name4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride
SMILESCC(Oc1ccc(S(=O)(=O)Cl)c(F)c1F)C(=O)NC(N)=O
InChIInChI=1S/C10H9ClF2N2O5S/c1-4(9(16)15-10(14)17)20-5-2-3-6(21(11,18)19)8(13)7(5)12/h2-4H,1H3,(H3,14,15,16,17)
InChIKeyLSUVAJKWYRNDOP-UHFFFAOYSA-N
XLogP0.85
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.71
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride
CID 82912586
4-[2-(carbamoylamino)-2-oxoethoxy]-2,3-difluorobenzenesulfonyl chloride
CID 82920937
(2S)-N-carbamoyl-2-(2-fluorophenoxy)propanamide
CID 7815239
(2R)-N-carbamoyl-2-(4-chloro-2-methylphenoxy)propanamide
CID 8709006
2-(2-acetyl-4-chlorophenoxy)-N-carbamoylpropanamide
CID 60623246
(2S)-2-(4-bromo-2-chlorophenoxy)-N-carbamoylpropanamide
CID 2638136
2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
2,3-difluoro-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
CID 63036585
N-carbamoyl-2-(2,5-dimethyl-4-sulfamoylphenoxy)propanamide
CID 82913324
2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide
CID 78935934
(2R)-N-carbamoyl-2-(2-propan-2-ylphenoxy)propanamide
CID 95358323
2-[(2-amino-6-methyl-3-pyridinyl)oxy]-N-carbamoylpropanamide
CID 62098983

Frequently Asked Questions

What is the IUPAC name of 4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride?
The IUPAC name of 4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride (CID 82911539) is 4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride?
The canonical SMILES for 4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride is CC(Oc1ccc(S(=O)(=O)Cl)c(F)c1F)C(=O)NC(N)=O.
What is the InChIKey of 4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride?
The InChIKey is LSUVAJKWYRNDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2N2O5S/c1-4(9(16)15-10(14)17)20-5-2-3-6(21(11,18)19)8(13)7(5)12/h2-4H,1H3,(H3,14,15,16,17).
What are the key properties of 4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride?
4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride has a molecular weight of 342.71 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 82911539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).