4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide

C22H22N4O3S — CID 126139418

IUPAC4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
SMILESCc1ccccc1CN(c1ccc(C(=O)N/N=C\c2ccncc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H22N4O3S/c1-17-5-3-4-6-20(17)16-26(30(2,28)29)21-9-7-19(8-10-21)22(27)25-24-15-18-11-13-23-14-12-18/h3-15H,16H2,1-2H3,(H,25,27)/b24-15-
InChIKeyQRAGLPCWYJLALW-IWIPYMOSSA-N
MW422.51 g/mol
LogP3.12
Rot. Bonds7

About 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide

4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide (PubChem CID 126139418) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
PubChem CID126139418
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
SMILESCc1ccccc1CN(c1ccc(C(=O)N/N=C\c2ccncc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H22N4O3S/c1-17-5-3-4-6-20(17)16-26(30(2,28)29)21-9-7-19(8-10-21)22(27)25-24-15-18-11-13-23-14-12-18/h3-15H,16H2,1-2H3,(H,25,27)/b24-15-
InChIKeyQRAGLPCWYJLALW-IWIPYMOSSA-N
XLogP3.12
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
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

4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126140667
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 1210836
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126117840
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 94838470
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137065243
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 94838491
methyl 4-[(Z)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]benzoate
CID 92644414
N-(cyclododecylideneamino)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126119637
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126129169
4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5139007
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
CID 126134361
N-cyclopropyl-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 989117

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide?
The IUPAC name of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide (CID 126139418) is 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide?
The canonical SMILES for 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide is Cc1ccccc1CN(c1ccc(C(=O)N/N=C\c2ccncc2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide?
The InChIKey is QRAGLPCWYJLALW-IWIPYMOSSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-17-5-3-4-6-20(17)16-26(30(2,28)29)21-9-7-19(8-10-21)22(27)25-24-15-18-11-13-23-14-12-18/h3-15H,16H2,1-2H3,(H,25,27)/b24-15-.
What are the key properties of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide?
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide has a molecular weight of 422.51 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide is sourced from PubChem (CID 126139418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).