N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

C22H20IN3O6S — CID 2890634

IUPACN-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(I)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20IN3O6S/c1-15-3-12-20(13-21(15)26(28)29)33(30,31)25(18-8-10-19(32-2)11-9-18)14-22(27)24-17-6-4-16(23)5-7-17/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyOFELNRWVRAOPLD-UHFFFAOYSA-N
MW581.39 g/mol
LogP4.35
Rot. Bonds8

About N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 2890634) has the molecular formula C22H20IN3O6S and a molecular weight of 581.39 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
PubChem CID2890634
Molecular FormulaC22H20IN3O6S
Molecular Weight581.39 g/mol
Exact Mass581.01
IUPAC NameN-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(I)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20IN3O6S/c1-15-3-12-20(13-21(15)26(28)29)33(30,31)25(18-8-10-19(32-2)11-9-18)14-22(27)24-17-6-4-16(23)5-7-17/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyOFELNRWVRAOPLD-UHFFFAOYSA-N
XLogP4.35
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyclopentyloxyphenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896585
N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 2899891
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 46778322
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43885581
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896632
2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-(3,4-dimethylphenyl)acetamide
CID 1204001
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100551860
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2897162
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 2860878
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30227302
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217825
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51344863

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (CID 2890634) is N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)Nc2ccc(I)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is OFELNRWVRAOPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20IN3O6S/c1-15-3-12-20(13-21(15)26(28)29)33(30,31)25(18-8-10-19(32-2)11-9-18)14-22(27)24-17-6-4-16(23)5-7-17/h3-13H,14H2,1-2H3,(H,24,27).
What are the key properties of N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 581.39 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 2890634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).