4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide

C17H15ClN4O3S — CID 135490260

IUPAC4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClN4O3S/c1-25-15-6-2-12(3-7-15)17-13(10-19-21-17)11-20-22-26(23,24)16-8-4-14(18)5-9-16/h2-11,22H,1H3,(H,19,21)/b20-11-
InChIKeyNTFIDZRYJAJSIT-JAIQZWGSSA-N
MW390.85 g/mol
LogP3.05
Rot. Bonds6

About 4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide

4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 135490260) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
PubChem CID135490260
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClN4O3S/c1-25-15-6-2-12(3-7-15)17-13(10-19-21-17)11-20-22-26(23,24)16-8-4-14(18)5-9-16/h2-11,22H,1H3,(H,19,21)/b20-11-
InChIKeyNTFIDZRYJAJSIT-JAIQZWGSSA-N
XLogP3.05
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 135490260) is 4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is COc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is NTFIDZRYJAJSIT-JAIQZWGSSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c1-25-15-6-2-12(3-7-15)17-13(10-19-21-17)11-20-22-26(23,24)16-8-4-14(18)5-9-16/h2-11,22H,1H3,(H,19,21)/b20-11-.
What are the key properties of 4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?
4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 390.85 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 135490260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).