2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid

C11H15NO6S2 — CID 62626412

IUPAC2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H15NO6S2/c1-8(11(13)14)12(2)20(17,18)10-6-4-9(5-7-10)19(3,15)16/h4-8H,1-3H3,(H,13,14)
InChIKeyYPGXMCKTSXFMIE-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.18
Rot. Bonds5

About 2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid

2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid (PubChem CID 62626412) has the molecular formula C11H15NO6S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
PubChem CID62626412
Molecular FormulaC11H15NO6S2
Molecular Weight321.38 g/mol
Exact Mass321.03
IUPAC Name2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H15NO6S2/c1-8(11(13)14)12(2)20(17,18)10-6-4-9(5-7-10)19(3,15)16/h4-8H,1-3H3,(H,13,14)
InChIKeyYPGXMCKTSXFMIE-UHFFFAOYSA-N
XLogP0.18
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid
CID 67588339
2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid
CID 62626598
2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid
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2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
CID 119913162
(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
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2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
CID 119358763
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913063
2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid
CID 55007680
2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid
CID 62626247
2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
CID 135241801
2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid
CID 55096582
2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid
CID 62627859

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid (CID 62626412) is 2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid is CC(C(=O)O)N(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid?
The InChIKey is YPGXMCKTSXFMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S2/c1-8(11(13)14)12(2)20(17,18)10-6-4-9(5-7-10)19(3,15)16/h4-8H,1-3H3,(H,13,14).
What are the key properties of 2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid?
2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid has a molecular weight of 321.38 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 62626412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).