2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid

C11H14N2O8S2 — CID 53240962

IUPAC2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)ONS(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C11H14N2O8S2/c1-13(7-10(14)15)11(16)21-12-23(19,20)9-6-4-3-5-8(9)22(2,17)18/h3-6,12H,7H2,1-2H3,(H,14,15)
InChIKeyLELLDIZWGOPIAI-UHFFFAOYSA-N
MW366.37 g/mol
LogP-0.56
Rot. Bonds6

About 2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid

2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid (PubChem CID 53240962) has the molecular formula C11H14N2O8S2 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid
PubChem CID53240962
Molecular FormulaC11H14N2O8S2
Molecular Weight366.37 g/mol
Exact Mass366.02
IUPAC Name2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)ONS(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C11H14N2O8S2/c1-13(7-10(14)15)11(16)21-12-23(19,20)9-6-4-3-5-8(9)22(2,17)18/h3-6,12H,7H2,1-2H3,(H,14,15)
InChIKeyLELLDIZWGOPIAI-UHFFFAOYSA-N
XLogP-0.56
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid?
The IUPAC name of 2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid (CID 53240962) is 2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid is CN(CC(=O)O)C(=O)ONS(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid?
The InChIKey is LELLDIZWGOPIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O8S2/c1-13(7-10(14)15)11(16)21-12-23(19,20)9-6-4-3-5-8(9)22(2,17)18/h3-6,12H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid?
2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid has a molecular weight of 366.37 g/mol, XLogP of -0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid is sourced from PubChem (CID 53240962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).