8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one

C21H11Cl3F3N3OS — CID 143610429

IUPAC8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(Cl)cc2NSc2ccc(Cl)c(C(F)(F)F)c2)c2cccc(Cl)c12
InChIInChI=1S/C21H11Cl3F3N3OS/c22-10-4-6-12(19-13-2-1-3-16(24)18(13)20(31)29-28-19)17(8-10)30-32-11-5-7-15(23)14(9-11)21(25,26)27/h1-9,30H,(H,29,31)
InChIKeyPXLPMWVROIOWPI-UHFFFAOYSA-N
MW516.76 g/mol
LogP7.69
Rot. Bonds4

About 8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one

8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one (PubChem CID 143610429) has the molecular formula C21H11Cl3F3N3OS and a molecular weight of 516.76 g/mol. Its IUPAC name is 8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one
PubChem CID143610429
Molecular FormulaC21H11Cl3F3N3OS
Molecular Weight516.76 g/mol
Exact Mass514.96
IUPAC Name8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(Cl)cc2NSc2ccc(Cl)c(C(F)(F)F)c2)c2cccc(Cl)c12
InChIInChI=1S/C21H11Cl3F3N3OS/c22-10-4-6-12(19-13-2-1-3-16(24)18(13)20(31)29-28-19)17(8-10)30-32-11-5-7-15(23)14(9-11)21(25,26)27/h1-9,30H,(H,29,31)
InChIKeyPXLPMWVROIOWPI-UHFFFAOYSA-N
XLogP7.69
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-2-pyridinyl]-piperidin-1-ylmethanone
CID 143610582
8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one
CID 115063131
4-tert-butyl-8-chloro-2H-phthalazin-1-one
CID 59485478
5-chloro-N-(3,4-dichlorophenyl)sulfanyl-2-methylsulfanylaniline
CID 130412201
[(5-chloro-2-pyridin-2-ylanilino)-[4-chloro-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]methanone
CID 159335812
3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-quinolin-2-one
CID 8853238
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea
CID 162514673
1-chloro-4-ethylsulfanyl-2-(trifluoromethyl)benzene
CID 91876352
1,2-dichloro-4-[4-chloro-2-(trifluoromethyl)phenyl]benzene
CID 134627973
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone
CID 143745115
4-(3,5-dichlorophenyl)-2H-phthalazin-1-one
CID 2824608

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one (CID 143610429) is 8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(Cl)cc2NSc2ccc(Cl)c(C(F)(F)F)c2)c2cccc(Cl)c12.
What is the InChIKey of 8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one?
The InChIKey is PXLPMWVROIOWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl3F3N3OS/c22-10-4-6-12(19-13-2-1-3-16(24)18(13)20(31)29-28-19)17(8-10)30-32-11-5-7-15(23)14(9-11)21(25,26)27/h1-9,30H,(H,29,31).
What are the key properties of 8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one?
8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one has a molecular weight of 516.76 g/mol, XLogP of 7.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 143610429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).