3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid

C12H14BrNO5S — CID 81488034

IUPAC3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC1CC(O)C1
InChIInChI=1S/C12H14BrNO5S/c1-6-10(13)2-7(12(16)17)3-11(6)20(18,19)14-8-4-9(15)5-8/h2-3,8-9,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyBHEHDGKWYOLPAF-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.26
Rot. Bonds4

About 3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid

3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 81488034) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID81488034
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC1CC(O)C1
InChIInChI=1S/C12H14BrNO5S/c1-6-10(13)2-7(12(16)17)3-11(6)20(18,19)14-8-4-9(15)5-8/h2-3,8-9,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyBHEHDGKWYOLPAF-UHFFFAOYSA-N
XLogP1.26
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 81488528
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid
CID 81488673
3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid
CID 43080100
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-(cyclopropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 43510377
3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 81480056
3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid
CID 81480058
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
3-bromo-4-methyl-5-(pyridin-4-ylsulfamoyl)benzoic acid
CID 81460556
3-fluoro-4-methyl-5-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543620
3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 104656514

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid (CID 81488034) is 3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC1CC(O)C1.
What is the InChIKey of 3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is BHEHDGKWYOLPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-6-10(13)2-7(12(16)17)3-11(6)20(18,19)14-8-4-9(15)5-8/h2-3,8-9,14-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid?
3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 364.22 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 81488034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).