methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate

C18H20BrNO5S — CID 122545601

IUPACmethyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate
SMILESCOC(=O)Cc1cc(Br)ccc1S(=O)(=O)NCc1ccc(OC)cc1C
InChIInChI=1S/C18H20BrNO5S/c1-12-8-16(24-2)6-4-13(12)11-20-26(22,23)17-7-5-15(19)9-14(17)10-18(21)25-3/h4-9,20H,10-11H2,1-3H3
InChIKeyHVZKELVPOICNRZ-UHFFFAOYSA-N
MW442.33 g/mol
LogP2.96
Rot. Bonds7

About methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate

methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate (PubChem CID 122545601) has the molecular formula C18H20BrNO5S and a molecular weight of 442.33 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate
PubChem CID122545601
Molecular FormulaC18H20BrNO5S
Molecular Weight442.33 g/mol
Exact Mass441.02
IUPAC Namemethyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate
SMILESCOC(=O)Cc1cc(Br)ccc1S(=O)(=O)NCc1ccc(OC)cc1C
InChIInChI=1S/C18H20BrNO5S/c1-12-8-16(24-2)6-4-13(12)11-20-26(22,23)17-7-5-15(19)9-14(17)10-18(21)25-3/h4-9,20H,10-11H2,1-3H3
InChIKeyHVZKELVPOICNRZ-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate (CID 122545601) is methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate is COC(=O)Cc1cc(Br)ccc1S(=O)(=O)NCc1ccc(OC)cc1C.
What is the InChIKey of methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate?
The InChIKey is HVZKELVPOICNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO5S/c1-12-8-16(24-2)6-4-13(12)11-20-26(22,23)17-7-5-15(19)9-14(17)10-18(21)25-3/h4-9,20H,10-11H2,1-3H3.
What are the key properties of methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate?
methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate has a molecular weight of 442.33 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate is sourced from PubChem (CID 122545601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).