7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide

C24H19ClF3N3O5S — CID 141488656

IUPAC7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide
SMILESCOc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n3C)c1
InChIInChI=1S/C24H19ClF3N3O5S/c1-31-21(23(32)30-37(33,34)17-8-6-15(7-9-17)36-24(26,27)28)13-18-20(11-10-19(25)22(18)31)29-14-4-3-5-16(12-14)35-2/h3-13,29H,1-2H3,(H,30,32)
InChIKeyKLJDIOIKUPMBNJ-UHFFFAOYSA-N
MW553.95 g/mol
LogP5.60
Rot. Bonds7

About 7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide

7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide (PubChem CID 141488656) has the molecular formula C24H19ClF3N3O5S and a molecular weight of 553.95 g/mol. Its IUPAC name is 7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide.

Molecular Properties

Compound Name7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide
PubChem CID141488656
Molecular FormulaC24H19ClF3N3O5S
Molecular Weight553.95 g/mol
Exact Mass553.07
IUPAC Name7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide
SMILESCOc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n3C)c1
InChIInChI=1S/C24H19ClF3N3O5S/c1-31-21(23(32)30-37(33,34)17-8-6-15(7-9-17)36-24(26,27)28)13-18-20(11-10-19(25)22(18)31)29-14-4-3-5-16(12-14)35-2/h3-13,29H,1-2H3,(H,30,32)
InChIKeyKLJDIOIKUPMBNJ-UHFFFAOYSA-N
XLogP5.60
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.95
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide?
The IUPAC name of 7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide (CID 141488656) is 7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide.
What is the SMILES notation for 7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide?
The canonical SMILES for 7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide is COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n3C)c1.
What is the InChIKey of 7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide?
The InChIKey is KLJDIOIKUPMBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O5S/c1-31-21(23(32)30-37(33,34)17-8-6-15(7-9-17)36-24(26,27)28)13-18-20(11-10-19(25)22(18)31)29-14-4-3-5-16(12-14)35-2/h3-13,29H,1-2H3,(H,30,32).
What are the key properties of 7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide?
7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide has a molecular weight of 553.95 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(3-methoxyanilino)-1-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylindole-2-carboxamide is sourced from PubChem (CID 141488656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).