4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C25H21N3O5S — CID 71574976

IUPAC4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(c2ccc(S(N)(=O)=O)cc2)C(c2ccccc2)C1
InChIInChI=1S/C25H21N3O5S/c1-32-22-13-7-17-8-14-23(29)33-25(17)24(22)20-15-21(16-5-3-2-4-6-16)28(27-20)18-9-11-19(12-10-18)34(26,30)31/h2-14,21H,15H2,1H3,(H2,26,30,31)
InChIKeyQYDCGRJZKQACGG-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.80
Rot. Bonds5

About 4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 71574976) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID71574976
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(c2ccc(S(N)(=O)=O)cc2)C(c2ccccc2)C1
InChIInChI=1S/C25H21N3O5S/c1-32-22-13-7-17-8-14-23(29)33-25(17)24(22)20-15-21(16-5-3-2-4-6-16)28(27-20)18-9-11-19(12-10-18)34(26,30)31/h2-14,21H,15H2,1H3,(H2,26,30,31)
InChIKeyQYDCGRJZKQACGG-UHFFFAOYSA-N
XLogP3.80
TPSA115.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 71574976) is 4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide is COc1ccc2ccc(=O)oc2c1C1=NN(c2ccc(S(N)(=O)=O)cc2)C(c2ccccc2)C1.
What is the InChIKey of 4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is QYDCGRJZKQACGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-32-22-13-7-17-8-14-23(29)33-25(17)24(22)20-15-21(16-5-3-2-4-6-16)28(27-20)18-9-11-19(12-10-18)34(26,30)31/h2-14,21H,15H2,1H3,(H2,26,30,31).
What are the key properties of 4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 475.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-methoxy-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 71574976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).