2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide

C18H16Cl2N4O2S — CID 135647557

IUPAC2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCCc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H16Cl2N4O2S/c1-2-12-3-5-13(6-4-12)18-14(10-21-23-18)11-22-24-27(25,26)17-9-15(19)7-8-16(17)20/h3-11,24H,2H2,1H3,(H,21,23)/b22-11-
InChIKeyWYSCRHKBLDDWKG-JJFYIABZSA-N
MW423.33 g/mol
LogP4.26
Rot. Bonds6

About 2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide

2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 135647557) has the molecular formula C18H16Cl2N4O2S and a molecular weight of 423.33 g/mol. Its IUPAC name is 2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
PubChem CID135647557
Molecular FormulaC18H16Cl2N4O2S
Molecular Weight423.33 g/mol
Exact Mass422.04
IUPAC Name2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCCc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H16Cl2N4O2S/c1-2-12-3-5-13(6-4-12)18-14(10-21-23-18)11-22-24-27(25,26)17-9-15(19)7-8-16(17)20/h3-11,24H,2H2,1H3,(H,21,23)/b22-11-
InChIKeyWYSCRHKBLDDWKG-JJFYIABZSA-N
XLogP4.26
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 135647557) is 2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is CCc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is WYSCRHKBLDDWKG-JJFYIABZSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2S/c1-2-12-3-5-13(6-4-12)18-14(10-21-23-18)11-22-24-27(25,26)17-9-15(19)7-8-16(17)20/h3-11,24H,2H2,1H3,(H,21,23)/b22-11-.
What are the key properties of 2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 423.33 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 135647557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).