2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

C22H23N3O4S2 — CID 6896558

IUPAC2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H23N3O4S2/c1-3-29-19-10-12-21(13-11-19)31(27,28)25(18-8-6-17(2)7-9-18)16-22(26)24-23-15-20-5-4-14-30-20/h4-15H,3,16H2,1-2H3,(H,24,26)/b23-15+
InChIKeyUJIMRNKCZDIROB-HZHRSRAPSA-N
MW457.58 g/mol
LogP3.80
Rot. Bonds9

About 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (PubChem CID 6896558) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
PubChem CID6896558
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H23N3O4S2/c1-3-29-19-10-12-21(13-11-19)31(27,28)25(18-8-6-17(2)7-9-18)16-22(26)24-23-15-20-5-4-14-30-20/h4-15H,3,16H2,1-2H3,(H,24,26)/b23-15+
InChIKeyUJIMRNKCZDIROB-HZHRSRAPSA-N
XLogP3.80
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.80
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-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (CID 6896558) is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The InChIKey is UJIMRNKCZDIROB-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-3-29-19-10-12-21(13-11-19)31(27,28)25(18-8-6-17(2)7-9-18)16-22(26)24-23-15-20-5-4-14-30-20/h4-15H,3,16H2,1-2H3,(H,24,26)/b23-15+.
What are the key properties of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide has a molecular weight of 457.58 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 6896558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).