2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

C25H25N3O5S2 — CID 5340391

IUPAC2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O5S2/c1-32-21-13-9-20(10-14-21)28(35(30,31)24-5-3-2-4-6-24)16-25(29)27-26-15-19-7-11-22(12-8-19)33-23-17-34-18-23/h2-15,23H,16-18H2,1H3,(H,27,29)/b26-15+
InChIKeyZZLWHDGJJXIKTO-CVKSISIWSA-N
MW511.63 g/mol
LogP3.54
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (PubChem CID 5340391) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
PubChem CID5340391
Molecular FormulaC25H25N3O5S2
Molecular Weight511.63 g/mol
Exact Mass511.12
IUPAC Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O5S2/c1-32-21-13-9-20(10-14-21)28(35(30,31)24-5-3-2-4-6-24)16-25(29)27-26-15-19-7-11-22(12-8-19)33-23-17-34-18-23/h2-15,23H,16-18H2,1H3,(H,27,29)/b26-15+
InChIKeyZZLWHDGJJXIKTO-CVKSISIWSA-N
XLogP3.54
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.54
H-Bond Donors ≤ 51
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

CID 9668628
CID 9668628
CID 135475964
CID 135475964
CID 5334442
CID 5334442
CID 5335586
CID 5335586
CID 5341555
CID 5341555
CID 5997675
CID 5997675
CID 6896558
CID 6896558
CID 9594201
CID 9594201
CID 9597341
CID 9597341
CID 9629433
CID 9629433
CID 9593539
CID 9593539
CID 2898924
CID 2898924

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (CID 5340391) is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The InChIKey is ZZLWHDGJJXIKTO-CVKSISIWSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-32-21-13-9-20(10-14-21)28(35(30,31)24-5-3-2-4-6-24)16-25(29)27-26-15-19-7-11-22(12-8-19)33-23-17-34-18-23/h2-15,23H,16-18H2,1H3,(H,27,29)/b26-15+.
What are the key properties of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide has a molecular weight of 511.63 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 5340391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).