N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide

C25H16I3NOS2 — CID 46501325

IUPACN-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide
SMILESO=C(Nc1cc(Sc2ccccc2)cc(Sc2ccccc2)c1)c1cc(I)cc(I)c1I
InChIInChI=1S/C25H16I3NOS2/c26-16-11-22(24(28)23(27)12-16)25(30)29-17-13-20(31-18-7-3-1-4-8-18)15-21(14-17)32-19-9-5-2-6-10-19/h1-15H,(H,29,30)
InChIKeyDCIAQYXPXNYFHZ-UHFFFAOYSA-N
MW791.25 g/mol
LogP9.06
Rot. Bonds6

About N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide

N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide (PubChem CID 46501325) has the molecular formula C25H16I3NOS2 and a molecular weight of 791.25 g/mol. Its IUPAC name is N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide.

Molecular Properties

Compound NameN-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide
PubChem CID46501325
Molecular FormulaC25H16I3NOS2
Molecular Weight791.25 g/mol
Exact Mass790.78
IUPAC NameN-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide
SMILESO=C(Nc1cc(Sc2ccccc2)cc(Sc2ccccc2)c1)c1cc(I)cc(I)c1I
InChIInChI=1S/C25H16I3NOS2/c26-16-11-22(24(28)23(27)12-16)25(30)29-17-13-20(31-18-7-3-1-4-8-18)15-21(14-17)32-19-9-5-2-6-10-19/h1-15H,(H,29,30)
InChIKeyDCIAQYXPXNYFHZ-UHFFFAOYSA-N
XLogP9.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.25
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3,5-triiodobenzoyl)amino]benzoic acid
CID 63405162
N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide
CID 60629840
2-hydroxy-3,5-diiodo-N-(4-phenylphenyl)benzamide
CID 90645537
2,3,5-triiodobenzohydrazide
CID 15515243
2,3,5-triiodo-N-(2-iodophenyl)sulfonylbenzamide
CID 152996078
N-tert-butyl-2,3,5-triiodobenzamide
CID 60629696
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
1-N,2-N-bis(4-iodophenyl)benzene-1,2-dicarboxamide
CID 2852267
2-iodo-N-(4-iodophenyl)benzamide
CID 3118704
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 65261315
N-(4-iodo-3,5-dimethylphenyl)-2-methylbenzamide
CID 17274184

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide?
The IUPAC name of N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide (CID 46501325) is N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide.
What is the SMILES notation for N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide?
The canonical SMILES for N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide is O=C(Nc1cc(Sc2ccccc2)cc(Sc2ccccc2)c1)c1cc(I)cc(I)c1I.
What is the InChIKey of N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide?
The InChIKey is DCIAQYXPXNYFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16I3NOS2/c26-16-11-22(24(28)23(27)12-16)25(30)29-17-13-20(31-18-7-3-1-4-8-18)15-21(14-17)32-19-9-5-2-6-10-19/h1-15H,(H,29,30).
What are the key properties of N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide?
N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide has a molecular weight of 791.25 g/mol, XLogP of 9.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide is sourced from PubChem (CID 46501325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).