2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C27H20FIN2O2S — CID 21170954

IUPAC2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(I)cc2)c2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C27H20FIN2O2S/c28-24-9-5-4-8-23(24)26(32)30-21-14-16-22(17-15-21)34-25(18-6-2-1-3-7-18)27(33)31-20-12-10-19(29)11-13-20/h1-17,25H,(H,30,32)(H,31,33)
InChIKeyKSSMXOGBRXPXRM-UHFFFAOYSA-N
MW582.44 g/mol
LogP7.15
Rot. Bonds7

About 2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 21170954) has the molecular formula C27H20FIN2O2S and a molecular weight of 582.44 g/mol. Its IUPAC name is 2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID21170954
Molecular FormulaC27H20FIN2O2S
Molecular Weight582.44 g/mol
Exact Mass582.03
IUPAC Name2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(I)cc2)c2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C27H20FIN2O2S/c28-24-9-5-4-8-23(24)26(32)30-21-14-16-22(17-15-21)34-25(18-6-2-1-3-7-18)27(33)31-20-12-10-19(29)11-13-20/h1-17,25H,(H,30,32)(H,31,33)
InChIKeyKSSMXOGBRXPXRM-UHFFFAOYSA-N
XLogP7.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.44
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23095078
3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23100077
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904090
2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904068
N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23101598
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 23100542
2-[[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785363
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785348
2-methyl-N-[4-[(2-phenyl-2-phenylsulfanylacetyl)amino]phenyl]propanamide
CID 43000405

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 21170954) is 2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(I)cc2)c2ccccc2)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is KSSMXOGBRXPXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FIN2O2S/c28-24-9-5-4-8-23(24)26(32)30-21-14-16-22(17-15-21)34-25(18-6-2-1-3-7-18)27(33)31-20-12-10-19(29)11-13-20/h1-17,25H,(H,30,32)(H,31,33).
What are the key properties of 2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 582.44 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21170954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).