ethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate

C14H20N2O6S2 — CID 650821

IUPACethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C14H20N2O6S2/c1-2-22-14(17)11-15-23(18,19)12-5-7-13(8-6-12)24(20,21)16-9-3-4-10-16/h5-8,15H,2-4,9-11H2,1H3
InChIKeyVTRSMHGNZJLUOF-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.31
Rot. Bonds7

About ethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate

ethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate (PubChem CID 650821) has the molecular formula C14H20N2O6S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate
PubChem CID650821
Molecular FormulaC14H20N2O6S2
Molecular Weight376.46 g/mol
Exact Mass376.08
IUPAC Nameethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C14H20N2O6S2/c1-2-22-14(17)11-15-23(18,19)12-5-7-13(8-6-12)24(20,21)16-9-3-4-10-16/h5-8,15H,2-4,9-11H2,1H3
InChIKeyVTRSMHGNZJLUOF-UHFFFAOYSA-N
XLogP0.31
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate (CID 650821) is ethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of ethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate?
The InChIKey is VTRSMHGNZJLUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S2/c1-2-22-14(17)11-15-23(18,19)12-5-7-13(8-6-12)24(20,21)16-9-3-4-10-16/h5-8,15H,2-4,9-11H2,1H3.
What are the key properties of ethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate?
ethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate has a molecular weight of 376.46 g/mol, XLogP of 0.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 650821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).