3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid

C13H16BrNO5S — CID 82733595

IUPAC3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N(C)C1CCOC1
InChIInChI=1S/C13H16BrNO5S/c1-8-11(14)5-9(13(16)17)6-12(8)21(18,19)15(2)10-3-4-20-7-10/h5-6,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyLVPIQNIKMJCUGZ-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.87
Rot. Bonds4

About 3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid

3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid (PubChem CID 82733595) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
PubChem CID82733595
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N(C)C1CCOC1
InChIInChI=1S/C13H16BrNO5S/c1-8-11(14)5-9(13(16)17)6-12(8)21(18,19)15(2)10-3-4-20-7-10/h5-6,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyLVPIQNIKMJCUGZ-UHFFFAOYSA-N
XLogP1.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid (CID 82733595) is 3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N(C)C1CCOC1.
What is the InChIKey of 3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid?
The InChIKey is LVPIQNIKMJCUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-8-11(14)5-9(13(16)17)6-12(8)21(18,19)15(2)10-3-4-20-7-10/h5-6,10H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid?
3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 82733595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).