2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide

C22H17Cl2IN2O2S — CID 21170590

IUPAC2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCC(Sc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C22H17Cl2IN2O2S/c1-13(21(28)26-16-5-3-15(25)4-6-16)30-18-9-7-17(8-10-18)27-22(29)19-11-2-14(23)12-20(19)24/h2-13H,1H3,(H,26,28)(H,27,29)
InChIKeyJQHSVBPPLPEQOE-UHFFFAOYSA-N
MW571.27 g/mol
LogP6.97
Rot. Bonds6

About 2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide

2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide (PubChem CID 21170590) has the molecular formula C22H17Cl2IN2O2S and a molecular weight of 571.27 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
PubChem CID21170590
Molecular FormulaC22H17Cl2IN2O2S
Molecular Weight571.27 g/mol
Exact Mass569.94
IUPAC Name2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCC(Sc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C22H17Cl2IN2O2S/c1-13(21(28)26-16-5-3-15(25)4-6-16)30-18-9-7-17(8-10-18)27-22(29)19-11-2-14(23)12-20(19)24/h2-13H,1H3,(H,26,28)(H,27,29)
InChIKeyJQHSVBPPLPEQOE-UHFFFAOYSA-N
XLogP6.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.27
LogP ≤ 56.97
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

N-[4-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-2,4-dichlorobenzamide
CID 22781798
2,4-dichloro-N-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18902089
4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785867
2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 21170731
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide
CID 21169616
2,4-dichloro-N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]benzamide
CID 18902134
N-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2943102
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785836
2-chloro-5-iodo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 1297056
N-(4-acetamidophenyl)-2,4-dichlorobenzamide
CID 786004
(2S)-2-(4-bromophenyl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 7785397

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide (CID 21170590) is 2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide is CC(Sc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is JQHSVBPPLPEQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2IN2O2S/c1-13(21(28)26-16-5-3-15(25)4-6-16)30-18-9-7-17(8-10-18)27-22(29)19-11-2-14(23)12-20(19)24/h2-13H,1H3,(H,26,28)(H,27,29).
What are the key properties of 2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 571.27 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21170590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).