3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid

C13H16BrNO5S — CID 43533875

IUPAC3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(C(=O)O)cc1Br)C1CCCO1
InChIInChI=1S/C13H16BrNO5S/c1-8(11-3-2-6-20-11)15-21(18,19)12-5-4-9(13(16)17)7-10(12)14/h4-5,7-8,11,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyCRGKRKXVGQLMGZ-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.99
Rot. Bonds5

About 3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid

3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid (PubChem CID 43533875) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
PubChem CID43533875
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(C(=O)O)cc1Br)C1CCCO1
InChIInChI=1S/C13H16BrNO5S/c1-8(11-3-2-6-20-11)15-21(18,19)12-5-4-9(13(16)17)7-10(12)14/h4-5,7-8,11,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyCRGKRKXVGQLMGZ-UHFFFAOYSA-N
XLogP1.99
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]furan-2-carboxylic acid
CID 62829523
methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate
CID 94812176
2-hydroxy-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 81241326
2-fluoro-5-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 43421894
3-bromo-4-(oxan-4-ylsulfamoyl)benzoic acid
CID 43610009
2-amino-5-bromo-N-[1-(oxolan-2-yl)ethyl]pyridine-3-sulfonamide
CID 55043444
4-chloro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 6465192
N-[1-(oxolan-2-yl)ethyl]-3-propanoylbenzenesulfonamide
CID 60873458
N-[1-(oxolan-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42955258
3-[1-(oxolan-2-yl)ethylsulfamoyl]benzenesulfonyl chloride
CID 43533925
3-amino-4-bromo-5-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 103077280
4,5-dimethoxy-2-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 35611524

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid (CID 43533875) is 3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid is CC(NS(=O)(=O)c1ccc(C(=O)O)cc1Br)C1CCCO1.
What is the InChIKey of 3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid?
The InChIKey is CRGKRKXVGQLMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-8(11-3-2-6-20-11)15-21(18,19)12-5-4-9(13(16)17)7-10(12)14/h4-5,7-8,11,15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid?
3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 43533875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).