4-(3-phenylprop-2-ynoxy)benzenesulfonamide

C15H13NO3S — CID 118729474

IUPAC4-(3-phenylprop-2-ynoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCC#Cc2ccccc2)cc1
InChIInChI=1S/C15H13NO3S/c16-20(17,18)15-10-8-14(9-11-15)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,12H2,(H2,16,17,18)
InChIKeyNTWRVCBMENIWMX-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.76
Rot. Bonds3

About 4-(3-phenylprop-2-ynoxy)benzenesulfonamide

4-(3-phenylprop-2-ynoxy)benzenesulfonamide (PubChem CID 118729474) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(3-phenylprop-2-ynoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-phenylprop-2-ynoxy)benzenesulfonamide
PubChem CID118729474
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name4-(3-phenylprop-2-ynoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCC#Cc2ccccc2)cc1
InChIInChI=1S/C15H13NO3S/c16-20(17,18)15-10-8-14(9-11-15)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,12H2,(H2,16,17,18)
InChIKeyNTWRVCBMENIWMX-UHFFFAOYSA-N
XLogP1.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylprop-2-ynoxy)benzenesulfonamide?
The IUPAC name of 4-(3-phenylprop-2-ynoxy)benzenesulfonamide (CID 118729474) is 4-(3-phenylprop-2-ynoxy)benzenesulfonamide.
What is the SMILES notation for 4-(3-phenylprop-2-ynoxy)benzenesulfonamide?
The canonical SMILES for 4-(3-phenylprop-2-ynoxy)benzenesulfonamide is NS(=O)(=O)c1ccc(OCC#Cc2ccccc2)cc1.
What is the InChIKey of 4-(3-phenylprop-2-ynoxy)benzenesulfonamide?
The InChIKey is NTWRVCBMENIWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c16-20(17,18)15-10-8-14(9-11-15)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,12H2,(H2,16,17,18).
What are the key properties of 4-(3-phenylprop-2-ynoxy)benzenesulfonamide?
4-(3-phenylprop-2-ynoxy)benzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylprop-2-ynoxy)benzenesulfonamide is sourced from PubChem (CID 118729474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).