4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid

C12H14BrNO5S — CID 60921127

IUPAC4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCC2CCOC2)c1
InChIInChI=1S/C12H14BrNO5S/c13-10-2-1-9(12(15)16)5-11(10)20(17,18)14-6-8-3-4-19-7-8/h1-2,5,8,14H,3-4,6-7H2,(H,15,16)
InChIKeyCZCHLUZZEPVZAU-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.46
Rot. Bonds5

About 4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid

4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid (PubChem CID 60921127) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
PubChem CID60921127
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCC2CCOC2)c1
InChIInChI=1S/C12H14BrNO5S/c13-10-2-1-9(12(15)16)5-11(10)20(17,18)14-6-8-3-4-19-7-8/h1-2,5,8,14H,3-4,6-7H2,(H,15,16)
InChIKeyCZCHLUZZEPVZAU-UHFFFAOYSA-N
XLogP1.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60920449
4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
CID 66006224
4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80716502
2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 55210127
4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
CID 51892056
4-bromo-3-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 103697478
4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid
CID 43728204
5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61047560
5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 82875290
N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203502
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid (CID 60921127) is 4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid is O=C(O)c1ccc(Br)c(S(=O)(=O)NCC2CCOC2)c1.
What is the InChIKey of 4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid?
The InChIKey is CZCHLUZZEPVZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c13-10-2-1-9(12(15)16)5-11(10)20(17,18)14-6-8-3-4-19-7-8/h1-2,5,8,14H,3-4,6-7H2,(H,15,16).
What are the key properties of 4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid?
4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid has a molecular weight of 364.22 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 60921127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).