2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide

C24H25IN2O5S — CID 43916981

IUPAC2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H25IN2O5S/c1-17(18-9-14-22(31-2)23(15-18)32-3)26-24(28)16-27(20-12-10-19(25)11-13-20)33(29,30)21-7-5-4-6-8-21/h4-15,17H,16H2,1-3H3,(H,26,28)
InChIKeyBHIJWBFKXMADRK-UHFFFAOYSA-N
MW580.44 g/mol
LogP4.38
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 43916981) has the molecular formula C24H25IN2O5S and a molecular weight of 580.44 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID43916981
Molecular FormulaC24H25IN2O5S
Molecular Weight580.44 g/mol
Exact Mass580.05
IUPAC Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H25IN2O5S/c1-17(18-9-14-22(31-2)23(15-18)32-3)26-24(28)16-27(20-12-10-19(25)11-13-20)33(29,30)21-7-5-4-6-8-21/h4-15,17H,16H2,1-3H3,(H,26,28)
InChIKeyBHIJWBFKXMADRK-UHFFFAOYSA-N
XLogP4.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 30304615
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92671858
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 99959520
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92672635
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 30305601
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43876650
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92673919
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 133158376
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 125087231
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 2260743
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3136595
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 28633772

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 43916981) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(C(C)NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is BHIJWBFKXMADRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN2O5S/c1-17(18-9-14-22(31-2)23(15-18)32-3)26-24(28)16-27(20-12-10-19(25)11-13-20)33(29,30)21-7-5-4-6-8-21/h4-15,17H,16H2,1-3H3,(H,26,28).
What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 580.44 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 43916981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).