2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide

C21H20FN3O3S2 — CID 92661504

IUPAC2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2sccc2C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FN3O3S2/c1-15-3-7-18(8-4-15)25(30(27,28)19-9-5-17(22)6-10-19)14-21(26)24-23-13-20-16(2)11-12-29-20/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-
InChIKeyUUMMQRHSROWTSU-QRVIBDJDSA-N
MW445.54 g/mol
LogP3.85
Rot. Bonds7

About 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide

2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 92661504) has the molecular formula C21H20FN3O3S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
PubChem CID92661504
Molecular FormulaC21H20FN3O3S2
Molecular Weight445.54 g/mol
Exact Mass445.09
IUPAC Name2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2sccc2C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FN3O3S2/c1-15-3-7-18(8-4-15)25(30(27,28)19-9-5-17(22)6-10-19)14-21(26)24-23-13-20-16(2)11-12-29-20/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-
InChIKeyUUMMQRHSROWTSU-QRVIBDJDSA-N
XLogP3.85
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.85
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)anilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 94838040
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 126190051
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 94838129
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 92661473
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 92644226
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2249406
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6042405
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 126141676
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 5073136
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(4-methylphenyl)acetamide
CID 1361908
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30172029
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 94838117

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide (CID 92661504) is 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccc(N(CC(=O)N/N=C\c2sccc2C)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The InChIKey is UUMMQRHSROWTSU-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H20FN3O3S2/c1-15-3-7-18(8-4-15)25(30(27,28)19-9-5-17(22)6-10-19)14-21(26)24-23-13-20-16(2)11-12-29-20/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-.
What are the key properties of 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 445.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 92661504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).