2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide

C14H10BrF2NO5S2 — CID 58119582

IUPAC2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1S(=O)(=O)CC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C14H10BrF2NO5S2/c15-8-5-9(16)14(10(17)6-8)11(19)7-24(20,21)12-3-1-2-4-13(12)25(18,22)23/h1-6H,7H2,(H2,18,22,23)
InChIKeyCSPXIUCURUKHPM-UHFFFAOYSA-N
MW454.27 g/mol
LogP2.03
Rot. Bonds5

About 2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide

2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide (PubChem CID 58119582) has the molecular formula C14H10BrF2NO5S2 and a molecular weight of 454.27 g/mol. Its IUPAC name is 2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide
PubChem CID58119582
Molecular FormulaC14H10BrF2NO5S2
Molecular Weight454.27 g/mol
Exact Mass452.92
IUPAC Name2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1S(=O)(=O)CC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C14H10BrF2NO5S2/c15-8-5-9(16)14(10(17)6-8)11(19)7-24(20,21)12-3-1-2-4-13(12)25(18,22)23/h1-6H,7H2,(H2,18,22,23)
InChIKeyCSPXIUCURUKHPM-UHFFFAOYSA-N
XLogP2.03
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 52947875
2-(4-Bromophenyl)sulfonyl-1-phenylethanone
CID 765822
1-(4-Bromophenyl)-2-tosylethanone
CID 281446
1-(4-Bromophenyl)-2-(phenylsulfonyl)ethanone
CID 689074
1-(4-Bromophenyl)-3-(phenylsulfonyl)propan-1-one
CID 44437634
1-(4-Bromophenyl)-3-((4-methylphenyl)sulfonyl)-1-propanone
CID 4176145
(E)-3-(4-bromophenyl)sulfonyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 5713201
(E)-1-(4-bromophenyl)-3-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 52944443
(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 52948275
1-(4-Bromophenyl)-3-[(4-fluorophenyl)sulfonyl]-1-propanone
CID 3286828
3-[(4-Bromophenyl)sulfonyl]-1-(4-fluorophenyl)-1-propanone
CID 3708847
1-(4-Bromophenyl)-3-[(4-bromophenyl)sulfonyl]-1-propanone
CID 3863548

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide?
The IUPAC name of 2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide (CID 58119582) is 2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide?
The canonical SMILES for 2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide is NS(=O)(=O)c1ccccc1S(=O)(=O)CC(=O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide?
The InChIKey is CSPXIUCURUKHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO5S2/c15-8-5-9(16)14(10(17)6-8)11(19)7-24(20,21)12-3-1-2-4-13(12)25(18,22)23/h1-6H,7H2,(H2,18,22,23).
What are the key properties of 2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide?
2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide has a molecular weight of 454.27 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2,6-difluorophenyl)-2-oxoethyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 58119582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).