2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide

C22H20BrNO6S2 — CID 110161798

IUPAC2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide
SMILESCc1ccc(C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C22H20BrNO6S2/c1-15-3-12-20(21(13-15)30-14-16-4-6-17(23)7-5-16)22(25)24-32(28,29)19-10-8-18(9-11-19)31(2,26)27/h3-13H,14H2,1-2H3,(H,24,25)
InChIKeyAGARMJZUKMTDRZ-UHFFFAOYSA-N
MW538.44 g/mol
LogP3.86
Rot. Bonds7

About 2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide

2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide (PubChem CID 110161798) has the molecular formula C22H20BrNO6S2 and a molecular weight of 538.44 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide
PubChem CID110161798
Molecular FormulaC22H20BrNO6S2
Molecular Weight538.44 g/mol
Exact Mass536.99
IUPAC Name2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide
SMILESCc1ccc(C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C22H20BrNO6S2/c1-15-3-12-20(21(13-15)30-14-16-4-6-17(23)7-5-16)22(25)24-32(28,29)19-10-8-18(9-11-19)31(2,26)27/h3-13H,14H2,1-2H3,(H,24,25)
InChIKeyAGARMJZUKMTDRZ-UHFFFAOYSA-N
XLogP3.86
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide
CID 124981967
N-[2-[4-[[2-[(4-bromophenyl)methoxy]-4-methylbenzoyl]sulfamoyl]phenyl]ethyl]oxane-3-carboxamide
CID 110166540
2-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-methylbenzamide
CID 78833008
N-(4-bromophenyl)sulfonyl-4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)benzamide
CID 110161945
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
N-(4-bromophenyl)sulfonyl-2-(3-methylphenoxy)acetamide
CID 1034415
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 4153906
2-bromo-1-(4-methyl-2-phenylmethoxyphenyl)ethanone
CID 11370597
1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone
CID 60701241
2-[(3-chlorophenyl)methoxy]-N-(4-chlorophenyl)sulfonylbenzamide
CID 110161772
N-(4-bromophenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide
CID 110166007
4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene
CID 170459918

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide?
The IUPAC name of 2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide (CID 110161798) is 2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide.
What is the SMILES notation for 2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide?
The canonical SMILES for 2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide is Cc1ccc(C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c(OCc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide?
The InChIKey is AGARMJZUKMTDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO6S2/c1-15-3-12-20(21(13-15)30-14-16-4-6-17(23)7-5-16)22(25)24-32(28,29)19-10-8-18(9-11-19)31(2,26)27/h3-13H,14H2,1-2H3,(H,24,25).
What are the key properties of 2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide?
2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide has a molecular weight of 538.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide is sourced from PubChem (CID 110161798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).