5-bromo-2-(methanesulfonamidomethyl)benzoic acid

C9H10BrNO4S — CID 174580484

IUPAC5-bromo-2-(methanesulfonamidomethyl)benzoic acid
SMILESCS(=O)(=O)NCc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C9H10BrNO4S/c1-16(14,15)11-5-6-2-3-7(10)4-8(6)9(12)13/h2-4,11H,5H2,1H3,(H,12,13)
InChIKeyROSUGYMVFYXRGW-UHFFFAOYSA-N
MW308.15 g/mol
LogP1.20
Rot. Bonds4

About 5-bromo-2-(methanesulfonamidomethyl)benzoic acid

5-bromo-2-(methanesulfonamidomethyl)benzoic acid (PubChem CID 174580484) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is 5-bromo-2-(methanesulfonamidomethyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(methanesulfonamidomethyl)benzoic acid
PubChem CID174580484
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name5-bromo-2-(methanesulfonamidomethyl)benzoic acid
SMILESCS(=O)(=O)NCc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C9H10BrNO4S/c1-16(14,15)11-5-6-2-3-7(10)4-8(6)9(12)13/h2-4,11H,5H2,1H3,(H,12,13)
InChIKeyROSUGYMVFYXRGW-UHFFFAOYSA-N
XLogP1.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10634987
5-bromo-2-(ethylsulfamoylamino)benzoic acid
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CID 12925315
5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517555
5-bromo-2-(dimethylsulfamoylamino)benzoic acid
CID 55031300
5-bromo-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36909799
5-bromo-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342777
5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
CID 114895457
5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
CID 11152598
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
4-bromo-2-(2-methylpropyl)benzoic acid
CID 24824351
5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073341

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(methanesulfonamidomethyl)benzoic acid?
The IUPAC name of 5-bromo-2-(methanesulfonamidomethyl)benzoic acid (CID 174580484) is 5-bromo-2-(methanesulfonamidomethyl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(methanesulfonamidomethyl)benzoic acid?
The canonical SMILES for 5-bromo-2-(methanesulfonamidomethyl)benzoic acid is CS(=O)(=O)NCc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(methanesulfonamidomethyl)benzoic acid?
The InChIKey is ROSUGYMVFYXRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c1-16(14,15)11-5-6-2-3-7(10)4-8(6)9(12)13/h2-4,11H,5H2,1H3,(H,12,13).
What are the key properties of 5-bromo-2-(methanesulfonamidomethyl)benzoic acid?
5-bromo-2-(methanesulfonamidomethyl)benzoic acid has a molecular weight of 308.15 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(methanesulfonamidomethyl)benzoic acid is sourced from PubChem (CID 174580484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).