2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide

C17H17I2N3O3S — CID 126030461

IUPAC2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1cccc(I)c1
InChIInChI=1S/C17H17I2N3O3S/c1-12(13-4-3-5-15(19)10-13)20-21-17(23)11-22(26(2,24)25)16-8-6-14(18)7-9-16/h3-10H,11H2,1-2H3,(H,21,23)/b20-12-
InChIKeyDVJKGSPIUNDOSF-NDENLUEZSA-N
MW597.22 g/mol
LogP3.20
Rot. Bonds6

About 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide

2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide (PubChem CID 126030461) has the molecular formula C17H17I2N3O3S and a molecular weight of 597.22 g/mol. Its IUPAC name is 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide
PubChem CID126030461
Molecular FormulaC17H17I2N3O3S
Molecular Weight597.22 g/mol
Exact Mass596.91
IUPAC Name2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1cccc(I)c1
InChIInChI=1S/C17H17I2N3O3S/c1-12(13-4-3-5-15(19)10-13)20-21-17(23)11-22(26(2,24)25)16-8-6-14(18)7-9-16/h3-10H,11H2,1-2H3,(H,21,23)/b20-12-
InChIKeyDVJKGSPIUNDOSF-NDENLUEZSA-N
XLogP3.20
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.22
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 43879610
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126032064
2-(3-methyl-N-methylsulfonylanilino)-N-[(E)-1-phenylethylideneamino]acetamide
CID 43879603
N-[1-(3-iodophenyl)ethylideneamino]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 3590974
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide
CID 126029961
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-1-(3-iodophenyl)ethylideneamino]benzamide
CID 43878752
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589076
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126133464
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589050
2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 126033899
N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 126155104
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 3111592

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide (CID 126030461) is 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide is C/C(=N/NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1cccc(I)c1.
What is the InChIKey of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide?
The InChIKey is DVJKGSPIUNDOSF-NDENLUEZSA-N. The full InChI is InChI=1S/C17H17I2N3O3S/c1-12(13-4-3-5-15(19)10-13)20-21-17(23)11-22(26(2,24)25)16-8-6-14(18)7-9-16/h3-10H,11H2,1-2H3,(H,21,23)/b20-12-.
What are the key properties of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide?
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide has a molecular weight of 597.22 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 126030461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).