2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid

C11H13NO5S — CID 16777539

IUPAC2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H13NO5S/c1-12(7-10(13)14)11(15)8-4-3-5-9(6-8)18(2,16)17/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyXDDPQZZLHXAZLU-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.25
Rot. Bonds4

About 2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid

2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid (PubChem CID 16777539) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
PubChem CID16777539
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H13NO5S/c1-12(7-10(13)14)11(15)8-4-3-5-9(6-8)18(2,16)17/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyXDDPQZZLHXAZLU-UHFFFAOYSA-N
XLogP0.25
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid
CID 155962510
N-(2-methoxyethyl)-N-methyl-3-methylsulfonylbenzamide
CID 69372704
2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
CID 119346189
N-methyl-3-methylsulfonyl-N-(2-phenoxyethyl)benzamide
CID 27822055
N-methyl-3-methylsulfonyl-N-[(2-phenylphenyl)methyl]benzamide
CID 60618534
N-(3-amino-4-methylpentyl)-N-methyl-3-methylsulfonylbenzamide
CID 81485805
N-[(4-methoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 39972148
N-methyl-3-methylsulfonyl-N-(thiophen-3-ylmethyl)benzamide
CID 18117252
N-[2-(dimethylamino)-2-oxoethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9226973
N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide
CID 63398083
N-methyl-3-methylsulfonyl-N-(2-naphthalen-1-ylethyl)benzamide
CID 60619049
N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide
CID 113476671

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid (CID 16777539) is 2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid is CN(CC(=O)O)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid?
The InChIKey is XDDPQZZLHXAZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-12(7-10(13)14)11(15)8-4-3-5-9(6-8)18(2,16)17/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of 2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid?
2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid has a molecular weight of 271.29 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid is sourced from PubChem (CID 16777539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).