methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate

C21H19BrN2O6S2 — CID 43886174

IUPACmethyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C21H19BrN2O6S2/c1-30-21(25)16-4-2-15(3-5-16)14-31(26,27)23-18-10-12-20(13-11-18)32(28,29)24-19-8-6-17(22)7-9-19/h2-13,23-24H,14H2,1H3
InChIKeyKMEVOXGRSXTYRG-UHFFFAOYSA-N
MW539.43 g/mol
LogP3.98
Rot. Bonds8

About methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate

methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate (PubChem CID 43886174) has the molecular formula C21H19BrN2O6S2 and a molecular weight of 539.43 g/mol. Its IUPAC name is methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate
PubChem CID43886174
Molecular FormulaC21H19BrN2O6S2
Molecular Weight539.43 g/mol
Exact Mass537.99
IUPAC Namemethyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C21H19BrN2O6S2/c1-30-21(25)16-4-2-15(3-5-16)14-31(26,27)23-18-10-12-20(13-11-18)32(28,29)24-19-8-6-17(22)7-9-19/h2-13,23-24H,14H2,1H3
InChIKeyKMEVOXGRSXTYRG-UHFFFAOYSA-N
XLogP3.98
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(4-ethylphenyl)sulfamoyl]benzoate
CID 26487109
methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512
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CID 743645
methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate
CID 92681479
methyl 4-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 669173
methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylmethyl]benzoate
CID 28632468
methyl 4-[[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]sulfamoyl]benzoate
CID 55901947
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 2401848
methyl 4-[(3-bromophenyl)sulfamoyl]benzoate
CID 40687836
methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26583412
ethyl 2-[4-[(4-bromophenyl)sulfonylamino]phenyl]acetate
CID 2416586
4-(bromomethyl)-N-(4-bromophenyl)benzenesulfonamide
CID 65480206

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate (CID 43886174) is methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate?
The InChIKey is KMEVOXGRSXTYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O6S2/c1-30-21(25)16-4-2-15(3-5-16)14-31(26,27)23-18-10-12-20(13-11-18)32(28,29)24-19-8-6-17(22)7-9-19/h2-13,23-24H,14H2,1H3.
What are the key properties of methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate?
methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate has a molecular weight of 539.43 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 43886174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).