methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate

C18H20BrNO5S — CID 55921674

IUPACmethyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccc(OC(C)C)cc2)ccc1Br
InChIInChI=1S/C18H20BrNO5S/c1-12(2)25-14-6-4-13(5-7-14)11-20-26(22,23)15-8-9-17(19)16(10-15)18(21)24-3/h4-10,12,20H,11H2,1-3H3
InChIKeyUEMQTBMQJLKCRV-UHFFFAOYSA-N
MW442.33 g/mol
LogP3.50
Rot. Bonds7

About methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate

methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate (PubChem CID 55921674) has the molecular formula C18H20BrNO5S and a molecular weight of 442.33 g/mol. Its IUPAC name is methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate
PubChem CID55921674
Molecular FormulaC18H20BrNO5S
Molecular Weight442.33 g/mol
Exact Mass441.02
IUPAC Namemethyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccc(OC(C)C)cc2)ccc1Br
InChIInChI=1S/C18H20BrNO5S/c1-12(2)25-14-6-4-13(5-7-14)11-20-26(22,23)15-8-9-17(19)16(10-15)18(21)24-3/h4-10,12,20H,11H2,1-3H3
InChIKeyUEMQTBMQJLKCRV-UHFFFAOYSA-N
XLogP3.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 47131741
methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate
CID 55922068
3,4-dimethoxy-N-[(4-propan-2-yloxyphenyl)methyl]benzenesulfonamide
CID 46778268
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
N-[4-[(4-propan-2-yloxyphenyl)methylsulfamoyl]phenyl]acetamide
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methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate
CID 51289514
4-(2-methoxyethoxy)-3-methyl-N-[(4-propan-2-yloxyphenyl)methyl]benzenesulfonamide
CID 55639328
N-[(4-ethoxyphenyl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 110780913
methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
CID 55922717
methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate
CID 167928864
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 17474206
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate (CID 55921674) is methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)NCc2ccc(OC(C)C)cc2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate?
The InChIKey is UEMQTBMQJLKCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO5S/c1-12(2)25-14-6-4-13(5-7-14)11-20-26(22,23)15-8-9-17(19)16(10-15)18(21)24-3/h4-10,12,20H,11H2,1-3H3.
What are the key properties of methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate?
methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate has a molecular weight of 442.33 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate is sourced from PubChem (CID 55921674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).