2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide

C22H19ClFN3O3S — CID 92644226

IUPAC2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClFN3O3S/c1-16-2-10-20(11-3-16)27(31(29,30)21-12-6-18(23)7-13-21)15-22(28)26-25-14-17-4-8-19(24)9-5-17/h2-14H,15H2,1H3,(H,26,28)/b25-14-
InChIKeyKGYMAXCRNOWNJN-QFEZKATASA-N
MW459.93 g/mol
LogP4.13
Rot. Bonds7

About 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide

2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide (PubChem CID 92644226) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
PubChem CID92644226
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)N/N=C\c2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClFN3O3S/c1-16-2-10-20(11-3-16)27(31(29,30)21-12-6-18(23)7-13-21)15-22(28)26-25-14-17-4-8-19(24)9-5-17/h2-14H,15H2,1H3,(H,26,28)/b25-14-
InChIKeyKGYMAXCRNOWNJN-QFEZKATASA-N
XLogP4.13
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126192299
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2249406
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 92644255
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 92661473
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6042405
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126125543
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92644228
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 5020035
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 43879179
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 5073136
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 92661504
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 94838054

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide (CID 92644226) is 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide is Cc1ccc(N(CC(=O)N/N=C\c2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide?
The InChIKey is KGYMAXCRNOWNJN-QFEZKATASA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c1-16-2-10-20(11-3-16)27(31(29,30)21-12-6-18(23)7-13-21)15-22(28)26-25-14-17-4-8-19(24)9-5-17/h2-14H,15H2,1H3,(H,26,28)/b25-14-.
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide?
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide has a molecular weight of 459.93 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 92644226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).