2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide

C23H20ClIN2O2S — CID 21169616

IUPAC2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide
SMILESCC(Sc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C23H20ClIN2O2S/c1-15(23(29)27-20-8-6-18(25)7-9-20)30-21-12-10-19(11-13-21)26-22(28)14-16-2-4-17(24)5-3-16/h2-13,15H,14H2,1H3,(H,26,28)(H,27,29)
InChIKeyYKKJHURRXKDOKG-UHFFFAOYSA-N
MW550.85 g/mol
LogP6.25
Rot. Bonds7

About 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide

2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide (PubChem CID 21169616) has the molecular formula C23H20ClIN2O2S and a molecular weight of 550.85 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide
PubChem CID21169616
Molecular FormulaC23H20ClIN2O2S
Molecular Weight550.85 g/mol
Exact Mass550.00
IUPAC Name2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide
SMILESCC(Sc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C23H20ClIN2O2S/c1-15(23(29)27-20-8-6-18(25)7-9-20)30-21-12-10-19(11-13-21)26-22(28)14-16-2-4-17(24)5-3-16/h2-13,15H,14H2,1H3,(H,26,28)(H,27,29)
InChIKeyYKKJHURRXKDOKG-UHFFFAOYSA-N
XLogP6.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 56.25
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

3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096466
5-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 23098413
N-(4-acetamidophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanamide
CID 18902430
N-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2943102
(2S)-2-(4-bromophenyl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 7785397
2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 21170590
(2S)-2-(4-chlorophenyl)sulfanyl-N-pyridin-4-ylpropanamide
CID 42561657
N-(4-methoxyphenyl)-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 22777404
methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate
CID 970587
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
N-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 18151252
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 11836491

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide (CID 21169616) is 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide is CC(Sc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide?
The InChIKey is YKKJHURRXKDOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClIN2O2S/c1-15(23(29)27-20-8-6-18(25)7-9-20)30-21-12-10-19(11-13-21)26-22(28)14-16-2-4-17(24)5-3-16/h2-13,15H,14H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide?
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide has a molecular weight of 550.85 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide is sourced from PubChem (CID 21169616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).