N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide

C20H22N4O3S — CID 135958273

IUPACN-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H22N4O3S/c1-13-9-14(2)20(15(3)10-13)28(25,26)24-22-12-17-11-21-23-19(17)16-5-7-18(27-4)8-6-16/h5-12,24H,1-4H3,(H,21,23)/b22-12-
InChIKeyNDAVQSLSCWRXRQ-UUYOSTAYSA-N
MW398.49 g/mol
LogP3.32
Rot. Bonds6

About N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide

N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 135958273) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide
PubChem CID135958273
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H22N4O3S/c1-13-9-14(2)20(15(3)10-13)28(25,26)24-22-12-17-11-21-23-19(17)16-5-7-18(27-4)8-6-16/h5-12,24H,1-4H3,(H,21,23)/b22-12-
InChIKeyNDAVQSLSCWRXRQ-UUYOSTAYSA-N
XLogP3.32
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.32
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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Related Compounds

2,5-dimethoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 135873349
4-methoxy-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide
CID 135567679
4-ethoxy-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 135624789
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 135647632
N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide
CID 135884718
N-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135647628
N-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 135624522
N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]naphthalene-2-sulfonamide
CID 135873369
4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 171128217
4-fluoro-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135685168
5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 135685234
4-hydroxy-3-methoxy-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135647372

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide (CID 135958273) is N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide is COc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is NDAVQSLSCWRXRQ-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-9-14(2)20(15(3)10-13)28(25,26)24-22-12-17-11-21-23-19(17)16-5-7-18(27-4)8-6-16/h5-12,24H,1-4H3,(H,21,23)/b22-12-.
What are the key properties of N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide?
N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 135958273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).