[(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate

C12H16N2O6S2 — CID 53240958

IUPAC[(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)NOC(=O)N1CCCC1
InChIInChI=1S/C12H16N2O6S2/c1-21(16,17)10-6-2-3-7-11(10)22(18,19)13-20-12(15)14-8-4-5-9-14/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyPNRBHEQNECYRHI-UHFFFAOYSA-N
MW348.40 g/mol
LogP0.52
Rot. Bonds4

About [(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate

[(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate (PubChem CID 53240958) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate
PubChem CID53240958
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC Name[(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)NOC(=O)N1CCCC1
InChIInChI=1S/C12H16N2O6S2/c1-21(16,17)10-6-2-3-7-11(10)22(18,19)13-20-12(15)14-8-4-5-9-14/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyPNRBHEQNECYRHI-UHFFFAOYSA-N
XLogP0.52
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.52
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] pyrrolidine-1-carboxylate?
The IUPAC name of [(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate (CID 53240958) is [(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate.
What is the SMILES notation for [(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate?
The canonical SMILES for [(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate is CS(=O)(=O)c1ccccc1S(=O)(=O)NOC(=O)N1CCCC1.
What is the InChIKey of [(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate?
The InChIKey is PNRBHEQNECYRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-21(16,17)10-6-2-3-7-11(10)22(18,19)13-20-12(15)14-8-4-5-9-14/h2-3,6-7,13H,4-5,8-9H2,1H3.
What are the key properties of [(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate?
[(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylsulfonylphenyl)sulfonylamino] pyrrolidine-1-carboxylate is sourced from PubChem (CID 53240958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).