2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide

C17H18IN3O3S2 — CID 126033644

IUPAC2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18IN3O3S2/c1-25-16-9-3-13(4-10-16)11-19-20-17(22)12-21(26(2,23)24)15-7-5-14(18)6-8-15/h3-11H,12H2,1-2H3,(H,20,22)/b19-11-
InChIKeyBFBONSCPOKVQGP-ODLFYWEKSA-N
MW503.39 g/mol
LogP2.93
Rot. Bonds7

About 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide

2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide (PubChem CID 126033644) has the molecular formula C17H18IN3O3S2 and a molecular weight of 503.39 g/mol. Its IUPAC name is 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
PubChem CID126033644
Molecular FormulaC17H18IN3O3S2
Molecular Weight503.39 g/mol
Exact Mass502.98
IUPAC Name2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18IN3O3S2/c1-25-16-9-3-13(4-10-16)11-19-20-17(22)12-21(26(2,23)24)15-7-5-14(18)6-8-15/h3-11H,12H2,1-2H3,(H,20,22)/b19-11-
InChIKeyBFBONSCPOKVQGP-ODLFYWEKSA-N
XLogP2.93
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-N-methylsulfonylanilino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6876872
2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 94838302
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 126031270
2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 126133396
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 16761126
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 94838054
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879653
N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126035170
N-[(E)-benzylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879630
N-[(Z)-(4-methylphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 28588611
N,N'-bis[(4-methylsulfanylphenyl)methylideneamino]pentanediamide
CID 4990030
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 126032277

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide (CID 126033644) is 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide is CSc1ccc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The InChIKey is BFBONSCPOKVQGP-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H18IN3O3S2/c1-25-16-9-3-13(4-10-16)11-19-20-17(22)12-21(26(2,23)24)15-7-5-14(18)6-8-15/h3-11H,12H2,1-2H3,(H,20,22)/b19-11-.
What are the key properties of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide has a molecular weight of 503.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126033644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).