5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride

C12H14BrClFNO4S — CID 82912597

IUPAC5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCC(C)CNC(=O)COc1cc(F)c(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C12H14BrClFNO4S/c1-7(2)5-16-12(17)6-20-10-4-9(15)11(3-8(10)13)21(14,18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyPLTLRHCLIJLJIC-UHFFFAOYSA-N
MW402.67 g/mol
LogP2.67
Rot. Bonds6

About 5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride

5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82912597) has the molecular formula C12H14BrClFNO4S and a molecular weight of 402.67 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82912597
Molecular FormulaC12H14BrClFNO4S
Molecular Weight402.67 g/mol
Exact Mass400.95
IUPAC Name5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCC(C)CNC(=O)COc1cc(F)c(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C12H14BrClFNO4S/c1-7(2)5-16-12(17)6-20-10-4-9(15)11(3-8(10)13)21(14,18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyPLTLRHCLIJLJIC-UHFFFAOYSA-N
XLogP2.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.67
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride (CID 82912597) is 5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride is CC(C)CNC(=O)COc1cc(F)c(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is PLTLRHCLIJLJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO4S/c1-7(2)5-16-12(17)6-20-10-4-9(15)11(3-8(10)13)21(14,18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride?
5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 402.67 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82912597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).