N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

C29H24Cl2N2O4S — CID 18902889

IUPACN-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3cc(Cl)ccc3Cl)c3ccccc3)c2)cc1OC
InChIInChI=1S/C29H24Cl2N2O4S/c1-36-25-14-11-19(15-26(25)37-2)28(34)32-21-9-6-10-22(17-21)38-27(18-7-4-3-5-8-18)29(35)33-24-16-20(30)12-13-23(24)31/h3-17,27H,1-2H3,(H,32,34)(H,33,35)
InChIKeyRMKQQJFKFUPONW-UHFFFAOYSA-N
MW567.49 g/mol
LogP7.74
Rot. Bonds9

About N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18902889) has the molecular formula C29H24Cl2N2O4S and a molecular weight of 567.49 g/mol. Its IUPAC name is N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID18902889
Molecular FormulaC29H24Cl2N2O4S
Molecular Weight567.49 g/mol
Exact Mass566.08
IUPAC NameN-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3cc(Cl)ccc3Cl)c3ccccc3)c2)cc1OC
InChIInChI=1S/C29H24Cl2N2O4S/c1-36-25-14-11-19(15-26(25)37-2)28(34)32-21-9-6-10-22(17-21)38-27(18-7-4-3-5-8-18)29(35)33-24-16-20(30)12-13-23(24)31/h3-17,27H,1-2H3,(H,32,34)(H,33,35)
InChIKeyRMKQQJFKFUPONW-UHFFFAOYSA-N
XLogP7.74
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.49
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903753
3,4-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902914
N-[3-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902918
N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902911
3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18902904
2-(3-acetamidophenyl)sulfanyl-N-(2,5-dichlorophenyl)-2-phenylacetamide
CID 18901161
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169629
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903796
N-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902664
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904372
(2R)-N-(5-chloro-2-methoxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1371327

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18902889) is N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3cc(Cl)ccc3Cl)c3ccccc3)c2)cc1OC.
What is the InChIKey of N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is RMKQQJFKFUPONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4S/c1-36-25-14-11-19(15-26(25)37-2)28(34)32-21-9-6-10-22(17-21)38-27(18-7-4-3-5-8-18)29(35)33-24-16-20(30)12-13-23(24)31/h3-17,27H,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 567.49 g/mol, XLogP of 7.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18902889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).