2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide

C23H24N4O4S — CID 3988331

IUPAC2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccncc2)Cc2ccccc2)cc1C
InChIInChI=1S/C23H24N4O4S/c1-18-14-21(8-9-22(18)31-2)32(29,30)27(16-20-6-4-3-5-7-20)17-23(28)26-25-15-19-10-12-24-13-11-19/h3-15H,16-17H2,1-2H3,(H,26,28)
InChIKeyIIXYHKUPYNXZSY-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.74
Rot. Bonds9

About 2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide

2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide (PubChem CID 3988331) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide
PubChem CID3988331
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccncc2)Cc2ccccc2)cc1C
InChIInChI=1S/C23H24N4O4S/c1-18-14-21(8-9-22(18)31-2)32(29,30)27(16-20-6-4-3-5-7-20)17-23(28)26-25-15-19-10-12-24-13-11-19/h3-15H,16-17H2,1-2H3,(H,26,28)
InChIKeyIIXYHKUPYNXZSY-UHFFFAOYSA-N
XLogP2.74
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
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

2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 3895821
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 3901932
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 126192310
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 98093714
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126155696
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 25251457
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 3130101
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126126793
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 92917363
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3330810
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 99677227
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 98091448

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide?
The IUPAC name of 2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide (CID 3988331) is 2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide?
The canonical SMILES for 2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccncc2)Cc2ccccc2)cc1C.
What is the InChIKey of 2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide?
The InChIKey is IIXYHKUPYNXZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-18-14-21(8-9-22(18)31-2)32(29,30)27(16-20-6-4-3-5-7-20)17-23(28)26-25-15-19-10-12-24-13-11-19/h3-15H,16-17H2,1-2H3,(H,26,28).
What are the key properties of 2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide?
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide has a molecular weight of 452.54 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethylideneamino)acetamide is sourced from PubChem (CID 3988331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).