2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid

C10H12BrNO5S — CID 146092817

IUPAC2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid
SMILESCOc1ccc(C(NS(C)(=O)=O)C(=O)O)cc1Br
InChIInChI=1S/C10H12BrNO5S/c1-17-8-4-3-6(5-7(8)11)9(10(13)14)12-18(2,15)16/h3-5,9,12H,1-2H3,(H,13,14)
InChIKeyNPURBVCDDZXJEQ-UHFFFAOYSA-N
MW338.18 g/mol
LogP1.13
Rot. Bonds5

About 2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid

2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid (PubChem CID 146092817) has the molecular formula C10H12BrNO5S and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid
PubChem CID146092817
Molecular FormulaC10H12BrNO5S
Molecular Weight338.18 g/mol
Exact Mass336.96
IUPAC Name2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid
SMILESCOc1ccc(C(NS(C)(=O)=O)C(=O)O)cc1Br
InChIInChI=1S/C10H12BrNO5S/c1-17-8-4-3-6(5-7(8)11)9(10(13)14)12-18(2,15)16/h3-5,9,12H,1-2H3,(H,13,14)
InChIKeyNPURBVCDDZXJEQ-UHFFFAOYSA-N
XLogP1.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid
CID 66188630
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanol
CID 61100814
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908055
3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165455
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
methyl 2-[(3-bromo-4-methoxyphenyl)sulfonylamino]propanoate
CID 55029414
2-[4-(dimethylamino)phenyl]-2-(methanesulfonamido)acetic acid
CID 82093363
2-[(2,5-dimethoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 86776629
2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid
CID 63688709
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid (CID 146092817) is 2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid is COc1ccc(C(NS(C)(=O)=O)C(=O)O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid?
The InChIKey is NPURBVCDDZXJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO5S/c1-17-8-4-3-6(5-7(8)11)9(10(13)14)12-18(2,15)16/h3-5,9,12H,1-2H3,(H,13,14).
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid?
2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid has a molecular weight of 338.18 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid is sourced from PubChem (CID 146092817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).