2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide

C19H21Cl2N3O3S — CID 46919896

IUPAC2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide
SMILESC/C(CCc1ccccc1)=N\NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C19H21Cl2N3O3S/c1-14(8-9-15-6-4-3-5-7-15)22-23-19(25)13-24(28(2,26)27)16-10-11-17(20)18(21)12-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,25)/b22-14+
InChIKeyFBACRMQZLGKMNU-HYARGMPZSA-N
MW442.37 g/mol
LogP3.88
Rot. Bonds8

About 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide (PubChem CID 46919896) has the molecular formula C19H21Cl2N3O3S and a molecular weight of 442.37 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide
PubChem CID46919896
Molecular FormulaC19H21Cl2N3O3S
Molecular Weight442.37 g/mol
Exact Mass441.07
IUPAC Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide
SMILESC/C(CCc1ccccc1)=N\NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C19H21Cl2N3O3S/c1-14(8-9-15-6-4-3-5-7-15)22-23-19(25)13-24(28(2,26)27)16-10-11-17(20)18(21)12-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,25)/b22-14+
InChIKeyFBACRMQZLGKMNU-HYARGMPZSA-N
XLogP3.88
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 53.88
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

2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide
CID 126029961
2-(3-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-ylideneamino)acetamide
CID 3693486
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(propan-2-ylideneamino)acetamide
CID 28588551
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(4-phenylbutan-2-ylideneamino)acetamide
CID 4250371
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-1-phenylethylideneamino]acetamide
CID 43879032
2-(3,4-dichloro-N-methylsulfonylanilino)-N-methylacetamide
CID 806054
N-(3-acetylphenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
CID 126032035
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(4-phenylbutan-2-ylideneamino)benzamide
CID 3828945
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-phenylphenyl)acetamide
CID 1312870
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-fluorophenyl)acetamide
CID 2290634
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-ethylphenyl)acetamide
CID 1321675
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 1315632

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide?
The IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide (CID 46919896) is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide is C/C(CCc1ccccc1)=N\NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide?
The InChIKey is FBACRMQZLGKMNU-HYARGMPZSA-N. The full InChI is InChI=1S/C19H21Cl2N3O3S/c1-14(8-9-15-6-4-3-5-7-15)22-23-19(25)13-24(28(2,26)27)16-10-11-17(20)18(21)12-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,25)/b22-14+.
What are the key properties of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide?
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide has a molecular weight of 442.37 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide is sourced from PubChem (CID 46919896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).