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

C27H24IN3O5S2 — CID 126177951

IUPAC2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(I)cc3)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H24IN3O5S2/c1-20-7-11-23(12-8-20)30-37(33,34)25-17-13-22(14-18-25)29-27(32)19-31(24-15-9-21(28)10-16-24)38(35,36)26-5-3-2-4-6-26/h2-18,30H,19H2,1H3,(H,29,32)
InChIKeyCGQDCIRZZCWOTL-UHFFFAOYSA-N
MW661.54 g/mol
LogP5.23
Rot. Bonds9

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

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 126177951) has the molecular formula C27H24IN3O5S2 and a molecular weight of 661.54 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide
PubChem CID126177951
Molecular FormulaC27H24IN3O5S2
Molecular Weight661.54 g/mol
Exact Mass661.02
IUPAC Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(I)cc3)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H24IN3O5S2/c1-20-7-11-23(12-8-20)30-37(33,34)25-17-13-22(14-18-25)29-27(32)19-31(24-15-9-21(28)10-16-24)38(35,36)26-5-3-2-4-6-26/h2-18,30H,19H2,1H3,(H,29,32)
InChIKeyCGQDCIRZZCWOTL-UHFFFAOYSA-N
XLogP5.23
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.54
LogP ≤ 55.23
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-[(2,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 126181644
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
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]acetamide
CID 43881129
2-[N-(benzenesulfonyl)anilino]-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 43880207
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
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43881752
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 43882332
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 43881103
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 43881547

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide (CID 126177951) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(I)cc3)S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is CGQDCIRZZCWOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24IN3O5S2/c1-20-7-11-23(12-8-20)30-37(33,34)25-17-13-22(14-18-25)29-27(32)19-31(24-15-9-21(28)10-16-24)38(35,36)26-5-3-2-4-6-26/h2-18,30H,19H2,1H3,(H,29,32).
What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide?
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 661.54 g/mol, XLogP of 5.23, 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-[(4-methylphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 126177951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).