[(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate

C12H18N2O6S2 — CID 53240957

IUPAC[(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)ONS(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H18N2O6S2/c1-4-14(5-2)12(15)20-13-22(18,19)11-9-7-6-8-10(11)21(3,16)17/h6-9,13H,4-5H2,1-3H3
InChIKeyJZOBPWFBPIHZSW-UHFFFAOYSA-N
MW350.42 g/mol
LogP0.76
Rot. Bonds6

About [(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate

[(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate (PubChem CID 53240957) has the molecular formula C12H18N2O6S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is [(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate
PubChem CID53240957
Molecular FormulaC12H18N2O6S2
Molecular Weight350.42 g/mol
Exact Mass350.06
IUPAC Name[(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)ONS(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H18N2O6S2/c1-4-14(5-2)12(15)20-13-22(18,19)11-9-7-6-8-10(11)21(3,16)17/h6-9,13H,4-5H2,1-3H3
InChIKeyJZOBPWFBPIHZSW-UHFFFAOYSA-N
XLogP0.76
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] N,N-diethylcarbamate?
The IUPAC name of [(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate (CID 53240957) is [(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate.
What is the SMILES notation for [(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate?
The canonical SMILES for [(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate is CCN(CC)C(=O)ONS(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of [(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate?
The InChIKey is JZOBPWFBPIHZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S2/c1-4-14(5-2)12(15)20-13-22(18,19)11-9-7-6-8-10(11)21(3,16)17/h6-9,13H,4-5H2,1-3H3.
What are the key properties of [(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate?
[(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate has a molecular weight of 350.42 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylsulfonylphenyl)sulfonylamino] N,N-diethylcarbamate is sourced from PubChem (CID 53240957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).