N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide

C23H28N4O4S — CID 135647632

IUPACN-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1OC
InChIInChI=1S/C23H28N4O4S/c1-13-14(2)16(4)23(17(5)15(13)3)32(28,29)27-25-12-19-11-24-26-22(19)18-8-9-20(30-6)21(10-18)31-7/h8-12,27H,1-7H3,(H,24,26)/b25-12-
InChIKeyKBISQQYKOGLFSY-ROTLSHHCSA-N
MW456.57 g/mol
LogP3.95
Rot. Bonds7

About N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 135647632) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID135647632
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1OC
InChIInChI=1S/C23H28N4O4S/c1-13-14(2)16(4)23(17(5)15(13)3)32(28,29)27-25-12-19-11-24-26-22(19)18-8-9-20(30-6)21(10-18)31-7/h8-12,27H,1-7H3,(H,24,26)/b25-12-
InChIKeyKBISQQYKOGLFSY-ROTLSHHCSA-N
XLogP3.95
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 171128217
N-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135647628
N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 135958273
2,5-dimethoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 135873349
N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4-dimethoxybenzenesulfonamide
CID 135884718
4-methoxy-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenesulfonamide
CID 135567679
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135735432
N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135533806
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]-3-nitrobenzamide
CID 135533808
N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide
CID 135621576
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-(2-methylpropoxy)benzamide
CID 135647380

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 135647632) is N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide is COc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1OC.
What is the InChIKey of N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is KBISQQYKOGLFSY-ROTLSHHCSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-13-14(2)16(4)23(17(5)15(13)3)32(28,29)27-25-12-19-11-24-26-22(19)18-8-9-20(30-6)21(10-18)31-7/h8-12,27H,1-7H3,(H,24,26)/b25-12-.
What are the key properties of N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 456.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 135647632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).