2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide

C26H28N4O6S — CID 3136727

IUPAC2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1OC
InChIInChI=1S/C26H28N4O6S/c1-19(31)28-22-12-14-23(15-13-22)37(33,34)30(17-20-8-5-4-6-9-20)18-25(32)29-27-16-21-10-7-11-24(35-2)26(21)36-3/h4-16H,17-18H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyUIKBGOBNHLUCJG-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.00
Rot. Bonds11

About 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide

2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 3136727) has the molecular formula C26H28N4O6S and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID3136727
Molecular FormulaC26H28N4O6S
Molecular Weight524.60 g/mol
Exact Mass524.17
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1OC
InChIInChI=1S/C26H28N4O6S/c1-19(31)28-22-12-14-23(15-13-22)37(33,34)30(17-20-8-5-4-6-9-20)18-25(32)29-27-16-21-10-7-11-24(35-2)26(21)36-3/h4-16H,17-18H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyUIKBGOBNHLUCJG-UHFFFAOYSA-N
XLogP3.00
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.00
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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Related Compounds

2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136764592
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 92511766
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dichlorophenyl)methylideneamino]acetamide
CID 3682983
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6884239
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126126793
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126125509
2-[benzenesulfonyl(methyl)amino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 25162948
2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 6087906
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 136742007
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6033568
2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 126067134
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 126192310

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide (CID 3136727) is 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide is COc1cccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1OC.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is UIKBGOBNHLUCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S/c1-19(31)28-22-12-14-23(15-13-22)37(33,34)30(17-20-8-5-4-6-9-20)18-25(32)29-27-16-21-10-7-11-24(35-2)26(21)36-3/h4-16H,17-18H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide?
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 524.60 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3136727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).