2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide

C23H23N3O3S2 — CID 94838054

IUPAC2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(/C=N\NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-18-8-12-20(13-9-18)26(31(28,29)22-6-4-3-5-7-22)17-23(27)25-24-16-19-10-14-21(30-2)15-11-19/h3-16H,17H2,1-2H3,(H,25,27)/b24-16-
InChIKeyLTNHBVGXAYTCLF-JLPGSUDCSA-N
MW453.59 g/mol
LogP4.06
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide (PubChem CID 94838054) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
PubChem CID94838054
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Name2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(/C=N\NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-18-8-12-20(13-9-18)26(31(28,29)22-6-4-3-5-7-22)17-23(27)25-24-16-19-10-14-21(30-2)15-11-19/h3-16H,17H2,1-2H3,(H,25,27)/b24-16-
InChIKeyLTNHBVGXAYTCLF-JLPGSUDCSA-N
XLogP4.06
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[N-(benzenesulfonyl)-4-methylanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2249406
2-(4-methyl-N-methylsulfonylanilino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6876872
2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6876899
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135515655
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 92661254
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 92644226
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 4200669
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2250014
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 137077902
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 126035335
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 27046659
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 92661473

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide (CID 94838054) is 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide is CSc1ccc(/C=N\NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The InChIKey is LTNHBVGXAYTCLF-JLPGSUDCSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-18-8-12-20(13-9-18)26(31(28,29)22-6-4-3-5-7-22)17-23(27)25-24-16-19-10-14-21(30-2)15-11-19/h3-16H,17H2,1-2H3,(H,25,27)/b24-16-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide has a molecular weight of 453.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 94838054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).