N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

C25H25N5O3S2 — CID 6906857

IUPACN-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESCc1ccc(Cn2nc(C)c(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3cccs3)c2C)cc1
InChIInChI=1S/C25H25N5O3S2/c1-17-10-12-20(13-11-17)16-30-19(3)22(18(2)28-30)15-26-27-25(31)21-7-4-5-8-23(21)29-35(32,33)24-9-6-14-34-24/h4-15,29H,16H2,1-3H3,(H,27,31)/b26-15+
InChIKeySAMHRPIGNMODTK-CVKSISIWSA-N
MW507.64 g/mol
LogP4.48
Rot. Bonds8

About N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 6906857) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID6906857
Molecular FormulaC25H25N5O3S2
Molecular Weight507.64 g/mol
Exact Mass507.14
IUPAC NameN-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESCc1ccc(Cn2nc(C)c(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3cccs3)c2C)cc1
InChIInChI=1S/C25H25N5O3S2/c1-17-10-12-20(13-11-17)16-30-19(3)22(18(2)28-30)15-26-27-25(31)21-7-4-5-8-23(21)29-35(32,33)24-9-6-14-34-24/h4-15,29H,16H2,1-3H3,(H,27,31)/b26-15+
InChIKeySAMHRPIGNMODTK-CVKSISIWSA-N
XLogP4.48
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (CID 6906857) is N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is Cc1ccc(Cn2nc(C)c(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3cccs3)c2C)cc1.
What is the InChIKey of N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is SAMHRPIGNMODTK-CVKSISIWSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c1-17-10-12-20(13-11-17)16-30-19(3)22(18(2)28-30)15-26-27-25(31)21-7-4-5-8-23(21)29-35(32,33)24-9-6-14-34-24/h4-15,29H,16H2,1-3H3,(H,27,31)/b26-15+.
What are the key properties of N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 507.64 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 6906857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).