methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate

C15H15BrN2O6S2 — CID 47066316

IUPACmethyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(CS(N)(=O)=O)cc2)ccc1Br
InChIInChI=1S/C15H15BrN2O6S2/c1-24-15(19)13-8-12(6-7-14(13)16)26(22,23)18-11-4-2-10(3-5-11)9-25(17,20)21/h2-8,18H,9H2,1H3,(H2,17,20,21)
InChIKeyZKFPOEVQIMXRRL-UHFFFAOYSA-N
MW463.33 g/mol
LogP1.83
Rot. Bonds6

About methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate

methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate (PubChem CID 47066316) has the molecular formula C15H15BrN2O6S2 and a molecular weight of 463.33 g/mol. Its IUPAC name is methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate
PubChem CID47066316
Molecular FormulaC15H15BrN2O6S2
Molecular Weight463.33 g/mol
Exact Mass461.96
IUPAC Namemethyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(CS(N)(=O)=O)cc2)ccc1Br
InChIInChI=1S/C15H15BrN2O6S2/c1-24-15(19)13-8-12(6-7-14(13)16)26(22,23)18-11-4-2-10(3-5-11)9-25(17,20)21/h2-8,18H,9H2,1H3,(H2,17,20,21)
InChIKeyZKFPOEVQIMXRRL-UHFFFAOYSA-N
XLogP1.83
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
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methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate
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methyl 5-[(1-benzylpyrazol-4-yl)sulfamoyl]-2-bromobenzoate
CID 60549403
methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 95971299
methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate
CID 43886174
methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate
CID 55921674
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CID 2498167

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate (CID 47066316) is methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)Nc2ccc(CS(N)(=O)=O)cc2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is ZKFPOEVQIMXRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O6S2/c1-24-15(19)13-8-12(6-7-14(13)16)26(22,23)18-11-4-2-10(3-5-11)9-25(17,20)21/h2-8,18H,9H2,1H3,(H2,17,20,21).
What are the key properties of methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate?
methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 463.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 47066316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).