2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide

C24H26N4O4S — CID 6896375

IUPAC2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2ccc(N(C)C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H26N4O4S/c1-27(2)20-11-9-19(10-12-20)17-25-26-24(29)18-28(21-13-15-22(32-3)16-14-21)33(30,31)23-7-5-4-6-8-23/h4-17H,18H2,1-3H3,(H,26,29)/b25-17+
InChIKeyBPRSJCFIBAJZJA-KOEQRZSOSA-N
MW466.56 g/mol
LogP3.11
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide (PubChem CID 6896375) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
PubChem CID6896375
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2ccc(N(C)C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H26N4O4S/c1-27(2)20-11-9-19(10-12-20)17-25-26-24(29)18-28(21-13-15-22(32-3)16-14-21)33(30,31)23-7-5-4-6-8-23/h4-17H,18H2,1-3H3,(H,26,29)/b25-17+
InChIKeyBPRSJCFIBAJZJA-KOEQRZSOSA-N
XLogP3.11
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide (CID 6896375) is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C/c2ccc(N(C)C)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The InChIKey is BPRSJCFIBAJZJA-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-27(2)20-11-9-19(10-12-20)17-25-26-24(29)18-28(21-13-15-22(32-3)16-14-21)33(30,31)23-7-5-4-6-8-23/h4-17H,18H2,1-3H3,(H,26,29)/b25-17+.
What are the key properties of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 466.56 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6896375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).