2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

C24H24FIN2O3S2 — CID 43897828

IUPAC2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCCSCc1ccc(F)cc1
InChIInChI=1S/C24H24FIN2O3S2/c25-20-9-7-19(8-10-20)18-32-16-4-15-27-24(29)17-28(22-13-11-21(26)12-14-22)33(30,31)23-5-2-1-3-6-23/h1-3,5-14H,4,15-18H2,(H,27,29)
InChIKeyIPKUWFAMWKBABC-UHFFFAOYSA-N
MW598.50 g/mol
LogP5.07
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43897828) has the molecular formula C24H24FIN2O3S2 and a molecular weight of 598.50 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID43897828
Molecular FormulaC24H24FIN2O3S2
Molecular Weight598.50 g/mol
Exact Mass598.03
IUPAC Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCCSCc1ccc(F)cc1
InChIInChI=1S/C24H24FIN2O3S2/c25-20-9-7-19(8-10-20)18-32-16-4-15-27-24(29)17-28(22-13-11-21(26)12-14-22)33(30,31)23-5-2-1-3-6-23/h1-3,5-14H,4,15-18H2,(H,27,29)
InChIKeyIPKUWFAMWKBABC-UHFFFAOYSA-N
XLogP5.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30176220
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43899247
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30229569
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43893195
N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 30230300
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30229583
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898977
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30207040
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898160
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30205045
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126187588

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (CID 43897828) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCCSCc1ccc(F)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is IPKUWFAMWKBABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FIN2O3S2/c25-20-9-7-19(8-10-20)18-32-16-4-15-27-24(29)17-28(22-13-11-21(26)12-14-22)33(30,31)23-5-2-1-3-6-23/h1-3,5-14H,4,15-18H2,(H,27,29).
What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 598.50 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43897828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).