[(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate

C12H15N3O7S2 — CID 53241056

IUPAC[(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)NOC(=O)N1CCNC(=O)C1
InChIInChI=1S/C12H15N3O7S2/c1-23(18,19)9-4-2-3-5-10(9)24(20,21)14-22-12(17)15-7-6-13-11(16)8-15/h2-5,14H,6-8H2,1H3,(H,13,16)
InChIKeyQOVHEBGMNGWKKL-UHFFFAOYSA-N
MW377.40 g/mol
LogP-1.15
Rot. Bonds4

About [(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate

[(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate (PubChem CID 53241056) has the molecular formula C12H15N3O7S2 and a molecular weight of 377.40 g/mol. Its IUPAC name is [(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate
PubChem CID53241056
Molecular FormulaC12H15N3O7S2
Molecular Weight377.40 g/mol
Exact Mass377.04
IUPAC Name[(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)NOC(=O)N1CCNC(=O)C1
InChIInChI=1S/C12H15N3O7S2/c1-23(18,19)9-4-2-3-5-10(9)24(20,21)14-22-12(17)15-7-6-13-11(16)8-15/h2-5,14H,6-8H2,1H3,(H,13,16)
InChIKeyQOVHEBGMNGWKKL-UHFFFAOYSA-N
XLogP-1.15
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 5-1.15
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-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate?
The IUPAC name of [(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate (CID 53241056) is [(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate.
What is the SMILES notation for [(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate?
The canonical SMILES for [(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate is CS(=O)(=O)c1ccccc1S(=O)(=O)NOC(=O)N1CCNC(=O)C1.
What is the InChIKey of [(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate?
The InChIKey is QOVHEBGMNGWKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O7S2/c1-23(18,19)9-4-2-3-5-10(9)24(20,21)14-22-12(17)15-7-6-13-11(16)8-15/h2-5,14H,6-8H2,1H3,(H,13,16).
What are the key properties of [(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate?
[(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate has a molecular weight of 377.40 g/mol, XLogP of -1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 53241056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).