[(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate

C12H16N2O7S2 — CID 53241355

IUPAC[(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate
SMILESCC(=O)N(C)CC(=O)ONS(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H16N2O7S2/c1-9(15)14(2)8-12(16)21-13-23(19,20)11-7-5-4-6-10(11)22(3,17)18/h4-7,13H,8H2,1-3H3
InChIKeyCCBOCHVVDPEUNX-UHFFFAOYSA-N
MW364.40 g/mol
LogP-0.70
Rot. Bonds6

About [(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate

[(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate (PubChem CID 53241355) has the molecular formula C12H16N2O7S2 and a molecular weight of 364.40 g/mol. Its IUPAC name is [(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate.

Molecular Properties

Compound Name[(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate
PubChem CID53241355
Molecular FormulaC12H16N2O7S2
Molecular Weight364.40 g/mol
Exact Mass364.04
IUPAC Name[(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate
SMILESCC(=O)N(C)CC(=O)ONS(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H16N2O7S2/c1-9(15)14(2)8-12(16)21-13-23(19,20)11-7-5-4-6-10(11)22(3,17)18/h4-7,13H,8H2,1-3H3
InChIKeyCCBOCHVVDPEUNX-UHFFFAOYSA-N
XLogP-0.70
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
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-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate?
The IUPAC name of [(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate (CID 53241355) is [(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate.
What is the SMILES notation for [(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate?
The canonical SMILES for [(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate is CC(=O)N(C)CC(=O)ONS(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of [(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate?
The InChIKey is CCBOCHVVDPEUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7S2/c1-9(15)14(2)8-12(16)21-13-23(19,20)11-7-5-4-6-10(11)22(3,17)18/h4-7,13H,8H2,1-3H3.
What are the key properties of [(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate?
[(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate has a molecular weight of 364.40 g/mol, XLogP of -0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylsulfonylphenyl)sulfonylamino] 2-[acetyl(methyl)amino]acetate is sourced from PubChem (CID 53241355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).