ethyl 3-pyrrolidin-1-ylsulfonylbenzoate

C13H17NO4S — CID 1217147

IUPACethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C13H17NO4S/c1-2-18-13(15)11-6-5-7-12(10-11)19(16,17)14-8-3-4-9-14/h5-7,10H,2-4,8-9H2,1H3
InChIKeyZENWCDHNPYZJLL-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.65
Rot. Bonds4

About ethyl 3-pyrrolidin-1-ylsulfonylbenzoate

ethyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 1217147) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Nameethyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID1217147
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C13H17NO4S/c1-2-18-13(15)11-6-5-7-12(10-11)19(16,17)14-8-3-4-9-14/h5-7,10H,2-4,8-9H2,1H3
InChIKeyZENWCDHNPYZJLL-UHFFFAOYSA-N
XLogP1.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of ethyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 1217147) is ethyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for ethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for ethyl 3-pyrrolidin-1-ylsulfonylbenzoate is CCOC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of ethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is ZENWCDHNPYZJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-18-13(15)11-6-5-7-12(10-11)19(16,17)14-8-3-4-9-14/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of ethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
ethyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 283.35 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1217147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).