4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid

C12H15NO5S — CID 104697933

IUPAC4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid
SMILESCC(C(=O)N(C)c1ccc(C(=O)O)cc1)S(C)(=O)=O
InChIInChI=1S/C12H15NO5S/c1-8(19(3,17)18)11(14)13(2)10-6-4-9(5-7-10)12(15)16/h4-8H,1-3H3,(H,15,16)
InChIKeyXAUYTESCJSVIDC-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.78
Rot. Bonds4

About 4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid

4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid (PubChem CID 104697933) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid
PubChem CID104697933
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid
SMILESCC(C(=O)N(C)c1ccc(C(=O)O)cc1)S(C)(=O)=O
InChIInChI=1S/C12H15NO5S/c1-8(19(3,17)18)11(14)13(2)10-6-4-9(5-7-10)12(15)16/h4-8H,1-3H3,(H,15,16)
InChIKeyXAUYTESCJSVIDC-UHFFFAOYSA-N
XLogP0.78
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-cyclopropylpropanoyl(methyl)amino]benzoic acid
CID 104698132
4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid
CID 104698691
4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid
CID 113442786
4-[(2-acetamido-3-methylbutanoyl)-methylamino]benzoic acid
CID 104698191
4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964
4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid
CID 104698233
4-[2-ethylhexanoyl(methyl)amino]benzoic acid
CID 104698018
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid
CID 104698761
N-methyl-N-phenyl-2-sulfanylsulfonodithioylpropanamide
CID 59650840
ethane-1,1-diol;terephthalic acid
CID 68971815

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid?
The IUPAC name of 4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid (CID 104697933) is 4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid?
The canonical SMILES for 4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid is CC(C(=O)N(C)c1ccc(C(=O)O)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid?
The InChIKey is XAUYTESCJSVIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-8(19(3,17)18)11(14)13(2)10-6-4-9(5-7-10)12(15)16/h4-8H,1-3H3,(H,15,16).
What are the key properties of 4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid?
4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 104697933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).