2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

C20H19N3O4S2 — CID 5334442

IUPAC2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2cccs2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H19N3O4S2/c1-27-17-11-9-16(10-12-17)23(29(25,26)19-7-3-2-4-8-19)15-20(24)22-21-14-18-6-5-13-28-18/h2-14H,15H2,1H3,(H,22,24)/b21-14+
InChIKeyPJRGDGILGCNZQU-KGENOOAVSA-N
MW429.52 g/mol
LogP3.10
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (PubChem CID 5334442) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
PubChem CID5334442
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C/c2cccs2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H19N3O4S2/c1-27-17-11-9-16(10-12-17)23(29(25,26)19-7-3-2-4-8-19)15-20(24)22-21-14-18-6-5-13-28-18/h2-14H,15H2,1H3,(H,22,24)/b21-14+
InChIKeyPJRGDGILGCNZQU-KGENOOAVSA-N
XLogP3.10
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.10
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)-thiophen-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (CID 5334442) is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C/c2cccs2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The InChIKey is PJRGDGILGCNZQU-KGENOOAVSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-27-17-11-9-16(10-12-17)23(29(25,26)19-7-3-2-4-8-19)15-20(24)22-21-14-18-6-5-13-28-18/h2-14H,15H2,1H3,(H,22,24)/b21-14+.
What are the key properties of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide has a molecular weight of 429.52 g/mol, XLogP of 3.10, 8 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)-thiophen-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 5334442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).