8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline

C19H17Cl2F3N4O2S — CID 154951215

IUPAC8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline
SMILESCc1cc2c(NS(=O)N(C)C)ccc(Cl)c2nc1Nc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H17Cl2F3N4O2S/c1-10-8-12-15(27-31(29)28(2)3)6-5-13(20)17(12)26-18(10)25-11-4-7-16(14(21)9-11)30-19(22,23)24/h4-9,27H,1-3H3,(H,25,26)
InChIKeySQEPEPLULBPEBJ-UHFFFAOYSA-N
MW493.34 g/mol
LogP6.04
Rot. Bonds6

About 8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline

8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline (PubChem CID 154951215) has the molecular formula C19H17Cl2F3N4O2S and a molecular weight of 493.34 g/mol. Its IUPAC name is 8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline.

Molecular Properties

Compound Name8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline
PubChem CID154951215
Molecular FormulaC19H17Cl2F3N4O2S
Molecular Weight493.34 g/mol
Exact Mass492.04
IUPAC Name8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline
SMILESCc1cc2c(NS(=O)N(C)C)ccc(Cl)c2nc1Nc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H17Cl2F3N4O2S/c1-10-8-12-15(27-31(29)28(2)3)6-5-13(20)17(12)26-18(10)25-11-4-7-16(14(21)9-11)30-19(22,23)24/h4-9,27H,1-3H3,(H,25,26)
InChIKeySQEPEPLULBPEBJ-UHFFFAOYSA-N
XLogP6.04
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.34
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline?
The IUPAC name of 8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline (CID 154951215) is 8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline.
What is the SMILES notation for 8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline?
The canonical SMILES for 8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline is Cc1cc2c(NS(=O)N(C)C)ccc(Cl)c2nc1Nc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline?
The InChIKey is SQEPEPLULBPEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N4O2S/c1-10-8-12-15(27-31(29)28(2)3)6-5-13(20)17(12)26-18(10)25-11-4-7-16(14(21)9-11)30-19(22,23)24/h4-9,27H,1-3H3,(H,25,26).
What are the key properties of 8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline?
8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline has a molecular weight of 493.34 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[3-chloro-4-(trifluoromethoxy)anilino]-5-(dimethylsulfinamoylamino)-3-methylquinoline is sourced from PubChem (CID 154951215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).