4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide

C26H22N4O5S — CID 73355361

IUPAC4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
SMILESO=c1cc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)c2ccccc2o1
InChIInChI=1S/C26H22N4O5S/c31-26-16-25(23-8-4-5-9-24(23)35-26)34-18-20-17-30(29-28-20)21-10-12-22(13-11-21)36(32,33)27-15-14-19-6-2-1-3-7-19/h1-13,16-17,27H,14-15,18H2
InChIKeyQAXRFKYYZCGJHU-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.47
Rot. Bonds9

About 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide

4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 73355361) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID73355361
Molecular FormulaC26H22N4O5S
Molecular Weight502.55 g/mol
Exact Mass502.13
IUPAC Name4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
SMILESO=c1cc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)c2ccccc2o1
InChIInChI=1S/C26H22N4O5S/c31-26-16-25(23-8-4-5-9-24(23)35-26)34-18-20-17-30(29-28-20)21-10-12-22(13-11-21)36(32,33)27-15-14-19-6-2-1-3-7-19/h1-13,16-17,27H,14-15,18H2
InChIKeyQAXRFKYYZCGJHU-UHFFFAOYSA-N
XLogP3.47
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide (CID 73355361) is 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide is O=c1cc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)c2ccccc2o1.
What is the InChIKey of 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is QAXRFKYYZCGJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5S/c31-26-16-25(23-8-4-5-9-24(23)35-26)34-18-20-17-30(29-28-20)21-10-12-22(13-11-21)36(32,33)27-15-14-19-6-2-1-3-7-19/h1-13,16-17,27H,14-15,18H2.
What are the key properties of 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide?
4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 502.55 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 73355361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).