5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride

C10H9BrClFN2O5S — CID 82912586

IUPAC5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride
SMILESCC(Oc1cc(F)c(S(=O)(=O)Cl)cc1Br)C(=O)NC(N)=O
InChIInChI=1S/C10H9BrClFN2O5S/c1-4(9(16)15-10(14)17)20-7-3-6(13)8(2-5(7)11)21(12,18)19/h2-4H,1H3,(H3,14,15,16,17)
InChIKeyWXWCASNIWNICKN-UHFFFAOYSA-N
MW403.61 g/mol
LogP1.48
Rot. Bonds4

About 5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride

5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride (PubChem CID 82912586) has the molecular formula C10H9BrClFN2O5S and a molecular weight of 403.61 g/mol. Its IUPAC name is 5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride
PubChem CID82912586
Molecular FormulaC10H9BrClFN2O5S
Molecular Weight403.61 g/mol
Exact Mass401.91
IUPAC Name5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride
SMILESCC(Oc1cc(F)c(S(=O)(=O)Cl)cc1Br)C(=O)NC(N)=O
InChIInChI=1S/C10H9BrClFN2O5S/c1-4(9(16)15-10(14)17)20-7-3-6(13)8(2-5(7)11)21(12,18)19/h2-4H,1H3,(H3,14,15,16,17)
InChIKeyWXWCASNIWNICKN-UHFFFAOYSA-N
XLogP1.48
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2,3-difluorobenzenesulfonyl chloride
CID 82911539
2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
4-bromo-5-carbamoyl-2-fluorobenzenesulfonyl chloride
CID 65368132
N-carbamoyl-2-(2,5-dimethyl-4-sulfamoylphenoxy)propanamide
CID 82913324
3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61317730
(2S)-N-carbamoyl-2-(2-fluorophenoxy)propanamide
CID 7815239
5-bromo-2-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451084
(2S)-2-(4-bromo-2-chlorophenoxy)-N-carbamoylpropanamide
CID 2638136
(2R)-N-carbamoyl-2-(4-chloro-2-methylphenoxy)propanamide
CID 8709006
2-(4-amino-2,5-dimethylphenoxy)-N-carbamoylpropanamide
CID 63181045
2-(2-acetyl-4-chlorophenoxy)-N-carbamoylpropanamide
CID 60623246
2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide
CID 78935934

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride?
The IUPAC name of 5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride (CID 82912586) is 5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride is CC(Oc1cc(F)c(S(=O)(=O)Cl)cc1Br)C(=O)NC(N)=O.
What is the InChIKey of 5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride?
The InChIKey is WXWCASNIWNICKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClFN2O5S/c1-4(9(16)15-10(14)17)20-7-3-6(13)8(2-5(7)11)21(12,18)19/h2-4H,1H3,(H3,14,15,16,17).
What are the key properties of 5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride?
5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride has a molecular weight of 403.61 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 82912586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).