3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid

C12H14BrNO5S — CID 43610009

IUPAC3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CCOCC2)c(Br)c1
InChIInChI=1S/C12H14BrNO5S/c13-10-7-8(12(15)16)1-2-11(10)20(17,18)14-9-3-5-19-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,16)
InChIKeyNUBPQVMSQCZYOQ-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.60
Rot. Bonds4

About 3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid

3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid (PubChem CID 43610009) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid
PubChem CID43610009
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CCOCC2)c(Br)c1
InChIInChI=1S/C12H14BrNO5S/c13-10-7-8(12(15)16)1-2-11(10)20(17,18)14-9-3-5-19-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,16)
InChIKeyNUBPQVMSQCZYOQ-UHFFFAOYSA-N
XLogP1.60
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Bromo-5-(cyclopropylsulfamoyl)benzoic acid
CID 4962179
3-Bromo-4-sulfamoylbenzoic acid
CID 28399650
2-Bromo-5-((2-methoxyethyl)sulfamoyl)benzoic acid
CID 2119855
3-Bromo-4-(dimethylsulfamoyl)benzoic acid
CID 28399652
3-Bromo-5-[(cyclohexylamino)sulfonyl]benzoic acid
CID 56864214
4-Fluoro-3-(oxan-4-ylsulfamoyl)benzoic acid
CID 43610027
4-Bromo-3-[(isopropylamino)sulfonyl]benzoic acid
CID 977920
3-Bromo-4-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 28551031
ethyl 3-bromo-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate
CID 39999333
ethyl 3-bromo-4-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate
CID 39999334
ethyl 3-bromo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate
CID 39999337
ethyl 3-bromo-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoate
CID 39999340

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid (CID 43610009) is 3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NC2CCOCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid?
The InChIKey is NUBPQVMSQCZYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c13-10-7-8(12(15)16)1-2-11(10)20(17,18)14-9-3-5-19-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,16).
What are the key properties of 3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid?
3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid has a molecular weight of 364.22 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 43610009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).