N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide

C28H22Cl2N2O2S — CID 21167548

IUPACN-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C28H22Cl2N2O2S/c1-18-7-5-6-10-23(18)27(33)31-21-12-14-22(15-13-21)35-26(19-8-3-2-4-9-19)28(34)32-25-16-11-20(29)17-24(25)30/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyOGVYVNYVPALKMJ-UHFFFAOYSA-N
MW521.47 g/mol
LogP8.03
Rot. Bonds7

About N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide

N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 21167548) has the molecular formula C28H22Cl2N2O2S and a molecular weight of 521.47 g/mol. Its IUPAC name is N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
PubChem CID21167548
Molecular FormulaC28H22Cl2N2O2S
Molecular Weight521.47 g/mol
Exact Mass520.08
IUPAC NameN-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C28H22Cl2N2O2S/c1-18-7-5-6-10-23(18)27(33)31-21-12-14-22(15-13-21)35-26(19-8-3-2-4-9-19)28(34)32-25-16-11-20(29)17-24(25)30/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyOGVYVNYVPALKMJ-UHFFFAOYSA-N
XLogP8.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785345
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 23100542
2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21169072
2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170406
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 21167890
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168814
2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096207
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906629
8-[[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786606
N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712857
2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785348

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide (CID 21167548) is N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is OGVYVNYVPALKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O2S/c1-18-7-5-6-10-23(18)27(33)31-21-12-14-22(15-13-21)35-26(19-8-3-2-4-9-19)28(34)32-25-16-11-20(29)17-24(25)30/h2-17,26H,1H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide?
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide has a molecular weight of 521.47 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide is sourced from PubChem (CID 21167548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).