(4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate

C18H18ClNO5S — CID 1087786

IUPAC(4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1
InChIInChI=1S/C18H18ClNO5S/c1-24-13-4-6-14(7-5-13)25-18(21)16-12-15(8-9-17(16)19)26(22,23)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3
InChIKeyWJTYJCGWEIXQIQ-UHFFFAOYSA-N
MW395.86 g/mol
LogP3.35
Rot. Bonds5

About (4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate

(4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 1087786) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID1087786
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name(4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1
InChIInChI=1S/C18H18ClNO5S/c1-24-13-4-6-14(7-5-13)25-18(21)16-12-15(8-9-17(16)19)26(22,23)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3
InChIKeyWJTYJCGWEIXQIQ-UHFFFAOYSA-N
XLogP3.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.35
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) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate (CID 1087786) is (4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is WJTYJCGWEIXQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-24-13-4-6-14(7-5-13)25-18(21)16-12-15(8-9-17(16)19)26(22,23)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of (4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
(4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 395.86 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1087786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).