methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate

C21H17BrN2O5S — CID 142738628

IUPACmethyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(Br)cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1
InChIInChI=1S/C21H17BrN2O5S/c1-29-21(26)15-10-16(22)13-18(11-15)23-20(25)14-6-5-9-19(12-14)30(27,28)24-17-7-3-2-4-8-17/h2-13,24H,1H3,(H,23,25)
InChIKeyXLMKBPYRFAIDIC-UHFFFAOYSA-N
MW489.35 g/mol
LogP4.29
Rot. Bonds6

About methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate

methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate (PubChem CID 142738628) has the molecular formula C21H17BrN2O5S and a molecular weight of 489.35 g/mol. Its IUPAC name is methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate
PubChem CID142738628
Molecular FormulaC21H17BrN2O5S
Molecular Weight489.35 g/mol
Exact Mass488.00
IUPAC Namemethyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(Br)cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1
InChIInChI=1S/C21H17BrN2O5S/c1-29-21(26)15-10-16(22)13-18(11-15)23-20(25)14-6-5-9-19(12-14)30(27,28)24-17-7-3-2-4-8-17/h2-13,24H,1H3,(H,23,25)
InChIKeyXLMKBPYRFAIDIC-UHFFFAOYSA-N
XLogP4.29
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26583412
N-(3-bromophenyl)-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 26537602
4-(benzenesulfonamido)-N-(3-bromophenyl)benzamide
CID 24643343
methyl 3-[[3-(propylsulfamoyl)benzoyl]amino]benzoate
CID 109061963
3-[[3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 4100122
methyl 4-[(3-bromophenyl)sulfamoyl]benzoate
CID 40687836
methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 99966232
3-(benzenesulfonamido)-N-(3-methoxyphenyl)benzamide
CID 7541945
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 4213453
N-(4-bromophenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 1116088
3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate
CID 6965043
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate (CID 142738628) is methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate is COC(=O)c1cc(Br)cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1.
What is the InChIKey of methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate?
The InChIKey is XLMKBPYRFAIDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O5S/c1-29-21(26)15-10-16(22)13-18(11-15)23-20(25)14-6-5-9-19(12-14)30(27,28)24-17-7-3-2-4-8-17/h2-13,24H,1H3,(H,23,25).
What are the key properties of methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate?
methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate has a molecular weight of 489.35 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-[[3-(phenylsulfamoyl)benzoyl]amino]benzoate is sourced from PubChem (CID 142738628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).