2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid

C10H12BrNO4S — CID 120965273

IUPAC2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid
SMILESCN(CC(=O)O)c1c(Br)cccc1S(C)(=O)=O
InChIInChI=1S/C10H12BrNO4S/c1-12(6-9(13)14)10-7(11)4-3-5-8(10)17(2,15)16/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyLWRSBQDBSVAGEQ-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.37
Rot. Bonds4

About 2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid

2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid (PubChem CID 120965273) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid
PubChem CID120965273
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid
SMILESCN(CC(=O)O)c1c(Br)cccc1S(C)(=O)=O
InChIInChI=1S/C10H12BrNO4S/c1-12(6-9(13)14)10-7(11)4-3-5-8(10)17(2,15)16/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyLWRSBQDBSVAGEQ-UHFFFAOYSA-N
XLogP1.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-methyl-2-methylsulfonylanilino)acetic acid
CID 43453480
2-[2-(dimethylsulfamoyl)-N-methylanilino]acetic acid
CID 43454434
2-(2-ethylsulfonyl-N-methylanilino)acetic acid
CID 43453508
3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid
CID 60990026
2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid
CID 18717050
2-[(3-bromo-2-methylphenyl)carbamoyl-methylamino]acetic acid
CID 107627390
2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
CID 16777539
N-(2-fluoro-6-methylsulfonylphenyl)-N-methylacetamide
CID 118224639
N,N-dimethyl-2-(2-methylsulfonylphenyl)acetamide
CID 110436884
3-[(3-bromo-2-methylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 71982237
3-bromo-N,N,2-trimethylbenzenesulfonamide
CID 162727630
N-(2,6-dibromophenyl)-N-methylcarbamoyl chloride
CID 177181982

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid?
The IUPAC name of 2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid (CID 120965273) is 2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid.
What is the SMILES notation for 2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid?
The canonical SMILES for 2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid is CN(CC(=O)O)c1c(Br)cccc1S(C)(=O)=O.
What is the InChIKey of 2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid?
The InChIKey is LWRSBQDBSVAGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-12(6-9(13)14)10-7(11)4-3-5-8(10)17(2,15)16/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid?
2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid has a molecular weight of 322.18 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methyl-6-methylsulfonylanilino)acetic acid is sourced from PubChem (CID 120965273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).