4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C25H20IN3O2S — CID 122192049

IUPAC4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3cccc(I)c3)CC2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H20IN3O2S/c26-21-7-3-6-19(15-21)24-16-25(20-9-8-17-4-1-2-5-18(17)14-20)29(28-24)22-10-12-23(13-11-22)32(27,30)31/h1-15,25H,16H2,(H2,27,30,31)
InChIKeyRLILVSDCEHRYOZ-UHFFFAOYSA-N
MW553.43 g/mol
LogP5.45
Rot. Bonds4

About 4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 122192049) has the molecular formula C25H20IN3O2S and a molecular weight of 553.43 g/mol. Its IUPAC name is 4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID122192049
Molecular FormulaC25H20IN3O2S
Molecular Weight553.43 g/mol
Exact Mass553.03
IUPAC Name4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3cccc(I)c3)CC2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H20IN3O2S/c26-21-7-3-6-19(15-21)24-16-25(20-9-8-17-4-1-2-5-18(17)14-20)29(28-24)22-10-12-23(13-11-22)32(27,30)31/h1-15,25H,16H2,(H2,27,30,31)
InChIKeyRLILVSDCEHRYOZ-UHFFFAOYSA-N
XLogP5.45
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.43
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 122192049) is 4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2N=C(c3cccc(I)c3)CC2c2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is RLILVSDCEHRYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20IN3O2S/c26-21-7-3-6-19(15-21)24-16-25(20-9-8-17-4-1-2-5-18(17)14-20)29(28-24)22-10-12-23(13-11-22)32(27,30)31/h1-15,25H,16H2,(H2,27,30,31).
What are the key properties of 4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 553.43 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-iodophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 122192049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).