4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide

C23H22N6O5S2 — CID 177372366

IUPAC4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide
SMILESCOc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H22N6O5S2/c1-34-20-8-2-16(3-9-20)23-17(14-26-27-18-4-10-21(11-5-18)35(24,30)31)15-29(28-23)19-6-12-22(13-7-19)36(25,32)33/h2-15,27H,1H3,(H2,24,30,31)(H2,25,32,33)/b26-14+
InChIKeyCNAGZKIUZGDBDY-VULFUBBASA-N
MW526.60 g/mol
LogP2.29
Rot. Bonds8

About 4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide

4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide (PubChem CID 177372366) has the molecular formula C23H22N6O5S2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide
PubChem CID177372366
Molecular FormulaC23H22N6O5S2
Molecular Weight526.60 g/mol
Exact Mass526.11
IUPAC Name4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide
SMILESCOc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H22N6O5S2/c1-34-20-8-2-16(3-9-20)23-17(14-26-27-18-4-10-21(11-5-18)35(24,30)31)15-29(28-23)19-6-12-22(13-7-19)36(25,32)33/h2-15,27H,1H3,(H2,24,30,31)(H2,25,32,33)/b26-14+
InChIKeyCNAGZKIUZGDBDY-VULFUBBASA-N
XLogP2.29
TPSA171.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide (CID 177372366) is 4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide is COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide?
The InChIKey is CNAGZKIUZGDBDY-VULFUBBASA-N. The full InChI is InChI=1S/C23H22N6O5S2/c1-34-20-8-2-16(3-9-20)23-17(14-26-27-18-4-10-21(11-5-18)35(24,30)31)15-29(28-23)19-6-12-22(13-7-19)36(25,32)33/h2-15,27H,1H3,(H2,24,30,31)(H2,25,32,33)/b26-14+.
What are the key properties of 4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide?
4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 526.60 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 177372366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).