methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate

C17H16Br2N2O7S2 — CID 174486678

IUPACmethyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NS(=O)(=O)CC(=O)c1ccc(Br)cc1NS(C)(=O)=O
InChIInChI=1S/C17H16Br2N2O7S2/c1-28-17(23)13-7-10(18)4-6-14(13)21-30(26,27)9-16(22)12-5-3-11(19)8-15(12)20-29(2,24)25/h3-8,20-21H,9H2,1-2H3
InChIKeyKXEHAHURHFSGLZ-UHFFFAOYSA-N
MW584.26 g/mol
LogP2.99
Rot. Bonds8

About methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate

methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate (PubChem CID 174486678) has the molecular formula C17H16Br2N2O7S2 and a molecular weight of 584.26 g/mol. Its IUPAC name is methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate
PubChem CID174486678
Molecular FormulaC17H16Br2N2O7S2
Molecular Weight584.26 g/mol
Exact Mass581.88
IUPAC Namemethyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NS(=O)(=O)CC(=O)c1ccc(Br)cc1NS(C)(=O)=O
InChIInChI=1S/C17H16Br2N2O7S2/c1-28-17(23)13-7-10(18)4-6-14(13)21-30(26,27)9-16(22)12-5-3-11(19)8-15(12)20-29(2,24)25/h3-8,20-21H,9H2,1-2H3
InChIKeyKXEHAHURHFSGLZ-UHFFFAOYSA-N
XLogP2.99
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.26
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate with MolForge

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Related Compounds

methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate
CID 83083614
methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate
CID 83085221
2-[(5-chloro-2-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361877
methyl 5-bromo-2-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoate
CID 51557872
methyl 5-bromo-2-(trideuteriomethylamino)benzoate
CID 155292068
methyl 5-bromo-2-(ethylcarbamoylamino)benzoate
CID 799287
methyl 5-bromo-2-[(5-chloro-2-methylphenyl)sulfamoyl]benzoate
CID 55353794
N-(4-bromo-2-ethylphenyl)methanesulfonamide
CID 6469152
2-[(4-bromo-2-fluorophenyl)sulfamoyl]acetic acid
CID 28774124
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate
CID 112769236

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate?
The IUPAC name of methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate (CID 174486678) is methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate is COC(=O)c1cc(Br)ccc1NS(=O)(=O)CC(=O)c1ccc(Br)cc1NS(C)(=O)=O.
What is the InChIKey of methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate?
The InChIKey is KXEHAHURHFSGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O7S2/c1-28-17(23)13-7-10(18)4-6-14(13)21-30(26,27)9-16(22)12-5-3-11(19)8-15(12)20-29(2,24)25/h3-8,20-21H,9H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate?
methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate has a molecular weight of 584.26 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[2-[4-bromo-2-(methanesulfonamido)phenyl]-2-oxoethyl]sulfonylamino]benzoate is sourced from PubChem (CID 174486678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).