2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide

C28H26IN3O5S2 — CID 126181644

IUPAC2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(I)cc3)S(=O)(=O)c3ccccc3)cc2)c(C)c1
InChIInChI=1S/C28H26IN3O5S2/c1-20-8-17-27(21(2)18-20)31-38(34,35)25-15-11-23(12-16-25)30-28(33)19-32(24-13-9-22(29)10-14-24)39(36,37)26-6-4-3-5-7-26/h3-18,31H,19H2,1-2H3,(H,30,33)
InChIKeyYBAKEGFDCFLKDZ-UHFFFAOYSA-N
MW675.57 g/mol
LogP5.54
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 126181644) has the molecular formula C28H26IN3O5S2 and a molecular weight of 675.57 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
PubChem CID126181644
Molecular FormulaC28H26IN3O5S2
Molecular Weight675.57 g/mol
Exact Mass675.04
IUPAC Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(I)cc3)S(=O)(=O)c3ccccc3)cc2)c(C)c1
InChIInChI=1S/C28H26IN3O5S2/c1-20-8-17-27(21(2)18-20)31-38(34,35)25-15-11-23(12-16-25)30-28(33)19-32(24-13-9-22(29)10-14-24)39(36,37)26-6-4-3-5-7-26/h3-18,31H,19H2,1-2H3,(H,30,33)
InChIKeyYBAKEGFDCFLKDZ-UHFFFAOYSA-N
XLogP5.54
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.57
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide
CID 126177951
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 5140498
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(4-iodophenyl)acetamide
CID 1361630
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]acetamide
CID 43881129
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 4217286
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43881631
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43879887
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43882365
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43879851
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43881594
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880995
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 43881021

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide (CID 126181644) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(I)cc3)S(=O)(=O)c3ccccc3)cc2)c(C)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is YBAKEGFDCFLKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26IN3O5S2/c1-20-8-17-27(21(2)18-20)31-38(34,35)25-15-11-23(12-16-25)30-28(33)19-32(24-13-9-22(29)10-14-24)39(36,37)26-6-4-3-5-7-26/h3-18,31H,19H2,1-2H3,(H,30,33).
What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide?
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 675.57 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 126181644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).