(4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate

C18H19NO5S — CID 1310291

IUPAC(4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C18H19NO5S/c1-23-15-7-9-16(10-8-15)24-18(20)14-5-4-6-17(13-14)25(21,22)19-11-2-3-12-19/h4-10,13H,2-3,11-12H2,1H3
InChIKeyGQBGRTHOHGQVMF-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.70
Rot. Bonds5

About (4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate

(4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 1310291) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID1310291
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C18H19NO5S/c1-23-15-7-9-16(10-8-15)24-18(20)14-5-4-6-17(13-14)25(21,22)19-11-2-3-12-19/h4-10,13H,2-3,11-12H2,1H3
InChIKeyGQBGRTHOHGQVMF-UHFFFAOYSA-N
XLogP2.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate (CID 1310291) is (4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is GQBGRTHOHGQVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-23-15-7-9-16(10-8-15)24-18(20)14-5-4-6-17(13-14)25(21,22)19-11-2-3-12-19/h4-10,13H,2-3,11-12H2,1H3.
What are the key properties of (4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
(4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 361.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1310291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).