4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid

C12H14BrNO5S — CID 66006224

IUPAC4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCC2CC(O)C2)c1
InChIInChI=1S/C12H14BrNO5S/c13-10-2-1-8(12(16)17)5-11(10)20(18,19)14-6-7-3-9(15)4-7/h1-2,5,7,9,14-15H,3-4,6H2,(H,16,17)
InChIKeyLNXWSRDKVGLRSJ-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.20
Rot. Bonds5

About 4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid

4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid (PubChem CID 66006224) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
PubChem CID66006224
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCC2CC(O)C2)c1
InChIInChI=1S/C12H14BrNO5S/c13-10-2-1-8(12(16)17)5-11(10)20(18,19)14-6-7-3-9(15)4-7/h1-2,5,7,9,14-15H,3-4,6H2,(H,16,17)
InChIKeyLNXWSRDKVGLRSJ-UHFFFAOYSA-N
XLogP1.20
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60921127
2,4-dibromo-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66005687
4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 28830112
6-[(3-hydroxycyclobutyl)methylsulfamoyl]pyridine-3-carboxylic acid
CID 66005787
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 115329563
4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543645
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515879
4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
CID 114755990
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid (CID 66006224) is 4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid is O=C(O)c1ccc(Br)c(S(=O)(=O)NCC2CC(O)C2)c1.
What is the InChIKey of 4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid?
The InChIKey is LNXWSRDKVGLRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c13-10-2-1-8(12(16)17)5-11(10)20(18,19)14-6-7-3-9(15)4-7/h1-2,5,7,9,14-15H,3-4,6H2,(H,16,17).
What are the key properties of 4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid?
4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid has a molecular weight of 364.22 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 66006224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).