3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide

C20H21NO3S2 — CID 90597161

IUPAC3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCOc1ccccc1)NCc1ccccc1-c1ccsc1
InChIInChI=1S/C20H21NO3S2/c22-26(23,14-6-12-24-19-8-2-1-3-9-19)21-15-17-7-4-5-10-20(17)18-11-13-25-16-18/h1-5,7-11,13,16,21H,6,12,14-15H2
InChIKeyPHIHRAYTEQPXJZ-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.30
Rot. Bonds9

About 3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide

3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide (PubChem CID 90597161) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide
PubChem CID90597161
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Name3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCOc1ccccc1)NCc1ccccc1-c1ccsc1
InChIInChI=1S/C20H21NO3S2/c22-26(23,14-6-12-24-19-8-2-1-3-9-19)21-15-17-7-4-5-10-20(17)18-11-13-25-16-18/h1-5,7-11,13,16,21H,6,12,14-15H2
InChIKeyPHIHRAYTEQPXJZ-UHFFFAOYSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide?
The IUPAC name of 3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide (CID 90597161) is 3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide is O=S(=O)(CCCOc1ccccc1)NCc1ccccc1-c1ccsc1.
What is the InChIKey of 3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide?
The InChIKey is PHIHRAYTEQPXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S2/c22-26(23,14-6-12-24-19-8-2-1-3-9-19)21-15-17-7-4-5-10-20(17)18-11-13-25-16-18/h1-5,7-11,13,16,21H,6,12,14-15H2.
What are the key properties of 3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide?
3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide has a molecular weight of 387.53 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-N-[(2-thiophen-3-ylphenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 90597161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).