2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid

C9H10BrNO4S — CID 43240842

IUPAC2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)NCC(=O)O
InChIInChI=1S/C9H10BrNO4S/c1-6-2-3-7(10)4-8(6)16(14,15)11-5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13)
InChIKeyPRLAJINNIPGVGL-UHFFFAOYSA-N
MW308.15 g/mol
LogP1.12
Rot. Bonds4

About 2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid

2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid (PubChem CID 43240842) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid
PubChem CID43240842
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)NCC(=O)O
InChIInChI=1S/C9H10BrNO4S/c1-6-2-3-7(10)4-8(6)16(14,15)11-5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13)
InChIKeyPRLAJINNIPGVGL-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dibromophenyl)sulfonylamino]acetic acid
CID 60823111
2-[(5-bromo-2-methylphenyl)sulfonylamino]-N-ethyl-N-methylacetamide
CID 104922529
3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81066818
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62658357
5-bromo-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 8777819
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 83029794
2-[(5-bromo-2-methylphenyl)sulfonylamino]-N-(2-ethylphenyl)acetamide
CID 8798603
N-(2-amino-2-methylpropyl)-5-bromo-2-methylbenzenesulfonamide
CID 115303519
5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 8513346
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115455427
(2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid
CID 54991350
5-bromo-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147355

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid (CID 43240842) is 2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid is Cc1ccc(Br)cc1S(=O)(=O)NCC(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is PRLAJINNIPGVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c1-6-2-3-7(10)4-8(6)16(14,15)11-5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13).
What are the key properties of 2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid?
2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 308.15 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 43240842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).