2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide

C27H18Cl6N6O3S3 — CID 110184146

IUPAC2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESO=C(CSc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H18Cl6N6O3S3/c28-16-4-1-13(7-19(16)31)34-22(40)10-43-25-37-26(44-11-23(41)35-14-2-5-17(29)20(32)8-14)39-27(38-25)45-12-24(42)36-15-3-6-18(30)21(33)9-15/h1-9H,10-12H2,(H,34,40)(H,35,41)(H,36,42)
InChIKeyPJJAHZNZOOIEHQ-UHFFFAOYSA-N
MW783.40 g/mol
LogP8.98
Rot. Bonds12

About 2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide

2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 110184146) has the molecular formula C27H18Cl6N6O3S3 and a molecular weight of 783.40 g/mol. Its IUPAC name is 2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID110184146
Molecular FormulaC27H18Cl6N6O3S3
Molecular Weight783.40 g/mol
Exact Mass779.87
IUPAC Name2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESO=C(CSc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H18Cl6N6O3S3/c28-16-4-1-13(7-19(16)31)34-22(40)10-43-25-37-26(44-11-23(41)35-14-2-5-17(29)20(32)8-14)39-27(38-25)45-12-24(42)36-15-3-6-18(30)21(33)9-15/h1-9H,10-12H2,(H,34,40)(H,35,41)(H,36,42)
InChIKeyPJJAHZNZOOIEHQ-UHFFFAOYSA-N
XLogP8.98
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.40
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide with MolForge

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Related Compounds

2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
N-(3,4-dichlorophenyl)-2-[(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4004795
N-(3,4-dichlorophenyl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259225
N-(3,4-dichlorophenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 17059932
2-chloro-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-methylbenzamide
CID 55835896
N-(3,4-dichlorophenyl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146151
N-(3,4-dichlorophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 670571
N-(3,4-dichlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6501061
2-(4-chloroanilino)-N-(3,4-dichlorophenyl)acetamide
CID 54810250
N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 22781801

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (CID 110184146) is 2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is O=C(CSc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is PJJAHZNZOOIEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl6N6O3S3/c28-16-4-1-13(7-19(16)31)34-22(40)10-43-25-37-26(44-11-23(41)35-14-2-5-17(29)20(32)8-14)39-27(38-25)45-12-24(42)36-15-3-6-18(30)21(33)9-15/h1-9H,10-12H2,(H,34,40)(H,35,41)(H,36,42).
What are the key properties of 2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 783.40 g/mol, XLogP of 8.98, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 110184146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).