5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide

C17H18N2O4S — CID 11493978

IUPAC5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide
SMILESNS(=O)(=O)c1cc(C=O)cc(N2CCCC2)c1Oc1ccccc1
InChIInChI=1S/C17H18N2O4S/c18-24(21,22)16-11-13(12-20)10-15(19-8-4-5-9-19)17(16)23-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9H2,(H2,18,21,22)
InChIKeyMXRYYQJMSYAKGD-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.54
Rot. Bonds5

About 5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide

5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 11493978) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID11493978
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide
SMILESNS(=O)(=O)c1cc(C=O)cc(N2CCCC2)c1Oc1ccccc1
InChIInChI=1S/C17H18N2O4S/c18-24(21,22)16-11-13(12-20)10-15(19-8-4-5-9-19)17(16)23-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9H2,(H2,18,21,22)
InChIKeyMXRYYQJMSYAKGD-UHFFFAOYSA-N
XLogP2.54
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of 5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide (CID 11493978) is 5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for 5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide is NS(=O)(=O)c1cc(C=O)cc(N2CCCC2)c1Oc1ccccc1.
What is the InChIKey of 5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is MXRYYQJMSYAKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c18-24(21,22)16-11-13(12-20)10-15(19-8-4-5-9-19)17(16)23-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9H2,(H2,18,21,22).
What are the key properties of 5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide?
5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-phenoxy-3-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 11493978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).