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

C12H12BrClFNO4S — CID 82912595

IUPAC5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride
SMILESCC(Oc1cc(F)c(S(=O)(=O)Cl)cc1Br)C(=O)NC1CC1
InChIInChI=1S/C12H12BrClFNO4S/c1-6(12(17)16-7-2-3-7)20-10-5-9(15)11(4-8(10)13)21(14,18)19/h4-7H,2-3H2,1H3,(H,16,17)
InChIKeyRBYVNAPYWORMOX-UHFFFAOYSA-N
MW400.65 g/mol
LogP2.56
Rot. Bonds5

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

5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride (PubChem CID 82912595) has the molecular formula C12H12BrClFNO4S and a molecular weight of 400.65 g/mol. Its IUPAC name is 5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride
PubChem CID82912595
Molecular FormulaC12H12BrClFNO4S
Molecular Weight400.65 g/mol
Exact Mass398.93
IUPAC Name5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride
SMILESCC(Oc1cc(F)c(S(=O)(=O)Cl)cc1Br)C(=O)NC1CC1
InChIInChI=1S/C12H12BrClFNO4S/c1-6(12(17)16-7-2-3-7)20-10-5-9(15)11(4-8(10)13)21(14,18)19/h4-7H,2-3H2,1H3,(H,16,17)
InChIKeyRBYVNAPYWORMOX-UHFFFAOYSA-N
XLogP2.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.65
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride?
The IUPAC name of 5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride (CID 82912595) is 5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride is CC(Oc1cc(F)c(S(=O)(=O)Cl)cc1Br)C(=O)NC1CC1.
What is the InChIKey of 5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride?
The InChIKey is RBYVNAPYWORMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO4S/c1-6(12(17)16-7-2-3-7)20-10-5-9(15)11(4-8(10)13)21(14,18)19/h4-7H,2-3H2,1H3,(H,16,17).
What are the key properties of 5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride?
5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride has a molecular weight of 400.65 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 82912595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).