2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide

C23H21ClFIN2O3S2 — CID 126187588

IUPAC2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C23H21ClFIN2O3S2/c24-21-7-4-8-22(25)20(21)16-32-14-13-27-23(29)15-28(18-11-9-17(26)10-12-18)33(30,31)19-5-2-1-3-6-19/h1-12H,13-16H2,(H,27,29)
InChIKeyAXYUMZUFKNFSFN-UHFFFAOYSA-N
MW618.92 g/mol
LogP5.33
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 126187588) has the molecular formula C23H21ClFIN2O3S2 and a molecular weight of 618.92 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID126187588
Molecular FormulaC23H21ClFIN2O3S2
Molecular Weight618.92 g/mol
Exact Mass617.97
IUPAC Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C23H21ClFIN2O3S2/c24-21-7-4-8-22(25)20(21)16-32-14-13-27-23(29)15-28(18-11-9-17(26)10-12-18)33(30,31)19-5-2-1-3-6-19/h1-12H,13-16H2,(H,27,29)
InChIKeyAXYUMZUFKNFSFN-UHFFFAOYSA-N
XLogP5.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.92
LogP ≤ 55.33
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)-4-methylanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126035184
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 17312899
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033153
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126035121
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 126034297
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 3624288
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126034633
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126032027
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031649
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126034952
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033274

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide (CID 126187588) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide is O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCCSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is AXYUMZUFKNFSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFIN2O3S2/c24-21-7-4-8-22(25)20(21)16-32-14-13-27-23(29)15-28(18-11-9-17(26)10-12-18)33(30,31)19-5-2-1-3-6-19/h1-12H,13-16H2,(H,27,29).
What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 618.92 g/mol, XLogP of 5.33, 10 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-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 126187588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).