1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one

C22H17BrCl2O3S — CID 158315475

IUPAC1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one
SMILESO=C(Cc1ccc(Cl)cc1Cl)Cc1ccccc1CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrCl2O3S/c23-18-6-9-21(10-7-18)29(27,28)14-17-4-2-1-3-15(17)11-20(26)12-16-5-8-19(24)13-22(16)25/h1-10,13H,11-12,14H2
InChIKeyGOFAVKJXZCRYBQ-UHFFFAOYSA-N
MW512.25 g/mol
LogP6.08
Rot. Bonds7

About 1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one

1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one (PubChem CID 158315475) has the molecular formula C22H17BrCl2O3S and a molecular weight of 512.25 g/mol. Its IUPAC name is 1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one
PubChem CID158315475
Molecular FormulaC22H17BrCl2O3S
Molecular Weight512.25 g/mol
Exact Mass509.95
IUPAC Name1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one
SMILESO=C(Cc1ccc(Cl)cc1Cl)Cc1ccccc1CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrCl2O3S/c23-18-6-9-21(10-7-18)29(27,28)14-17-4-2-1-3-15(17)11-20(26)12-16-5-8-19(24)13-22(16)25/h1-10,13H,11-12,14H2
InChIKeyGOFAVKJXZCRYBQ-UHFFFAOYSA-N
XLogP6.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.25
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone
CID 158200674
4-bromo-1-[(4-chlorophenyl)sulfonylmethyl]-2-fluorobenzene
CID 604533
1-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)propan-2-one
CID 64643723
4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline
CID 81207755
2-[(3-bromophenyl)sulfonylmethyl]-4-chlorophenol
CID 167696013
[4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine
CID 64696775
4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid
CID 114849298
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 126371825
1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-fluorophenyl)propan-2-one
CID 63410407
1-(2,5-dibromophenyl)-2-(2,4-dichlorophenyl)ethanone
CID 114967195
5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 114382135
4-bromo-2-chloro-1-[(3-fluorophenyl)sulfonylmethyl]benzene
CID 115684180

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one?
The IUPAC name of 1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one (CID 158315475) is 1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one.
What is the SMILES notation for 1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one?
The canonical SMILES for 1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one is O=C(Cc1ccc(Cl)cc1Cl)Cc1ccccc1CS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one?
The InChIKey is GOFAVKJXZCRYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrCl2O3S/c23-18-6-9-21(10-7-18)29(27,28)14-17-4-2-1-3-15(17)11-20(26)12-16-5-8-19(24)13-22(16)25/h1-10,13H,11-12,14H2.
What are the key properties of 1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one?
1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one has a molecular weight of 512.25 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromophenyl)sulfonylmethyl]phenyl]-3-(2,4-dichlorophenyl)propan-2-one is sourced from PubChem (CID 158315475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).