phenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate

C19H21NO4S — CID 9243883

IUPACphenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Oc1ccccc1
InChIInChI=1S/C19H21NO4S/c21-19(24-17-6-2-1-3-7-17)13-10-16-8-11-18(12-9-16)25(22,23)20-14-4-5-15-20/h1-3,6-9,11-12H,4-5,10,13-15H2
InChIKeyKBNHGSBQCPRZHG-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.01
Rot. Bonds6

About phenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate

phenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (PubChem CID 9243883) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is phenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namephenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
PubChem CID9243883
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namephenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Oc1ccccc1
InChIInChI=1S/C19H21NO4S/c21-19(24-17-6-2-1-3-7-17)13-10-16-8-11-18(12-9-16)25(22,23)20-14-4-5-15-20/h1-3,6-9,11-12H,4-5,10,13-15H2
InChIKeyKBNHGSBQCPRZHG-UHFFFAOYSA-N
XLogP3.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 phenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of phenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (CID 9243883) is phenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for phenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for phenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Oc1ccccc1.
What is the InChIKey of phenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is KBNHGSBQCPRZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-19(24-17-6-2-1-3-7-17)13-10-16-8-11-18(12-9-16)25(22,23)20-14-4-5-15-20/h1-3,6-9,11-12H,4-5,10,13-15H2.
What are the key properties of phenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
phenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 359.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 9243883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).