4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide

C17H14F2N4O3S — CID 16666200

IUPAC4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide
SMILESCc1cc(S(C)(=O)=O)cc2c(Nc3cc(F)cc(F)c3)c(C(N)=O)nnc12
InChIInChI=1S/C17H14F2N4O3S/c1-8-3-12(27(2,25)26)7-13-14(8)22-23-16(17(20)24)15(13)21-11-5-9(18)4-10(19)6-11/h3-7H,1-2H3,(H2,20,24)(H,21,22)
InChIKeyGAFNAHRLNCNPDY-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.46
Rot. Bonds4

About 4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide

4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide (PubChem CID 16666200) has the molecular formula C17H14F2N4O3S and a molecular weight of 392.39 g/mol. Its IUPAC name is 4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide.

Molecular Properties

Compound Name4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide
PubChem CID16666200
Molecular FormulaC17H14F2N4O3S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Name4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide
SMILESCc1cc(S(C)(=O)=O)cc2c(Nc3cc(F)cc(F)c3)c(C(N)=O)nnc12
InChIInChI=1S/C17H14F2N4O3S/c1-8-3-12(27(2,25)26)7-13-14(8)22-23-16(17(20)24)15(13)21-11-5-9(18)4-10(19)6-11/h3-7H,1-2H3,(H2,20,24)(H,21,22)
InChIKeyGAFNAHRLNCNPDY-UHFFFAOYSA-N
XLogP2.46
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide?
The IUPAC name of 4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide (CID 16666200) is 4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide.
What is the SMILES notation for 4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide?
The canonical SMILES for 4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide is Cc1cc(S(C)(=O)=O)cc2c(Nc3cc(F)cc(F)c3)c(C(N)=O)nnc12.
What is the InChIKey of 4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide?
The InChIKey is GAFNAHRLNCNPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O3S/c1-8-3-12(27(2,25)26)7-13-14(8)22-23-16(17(20)24)15(13)21-11-5-9(18)4-10(19)6-11/h3-7H,1-2H3,(H2,20,24)(H,21,22).
What are the key properties of 4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide?
4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide has a molecular weight of 392.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylcinnoline-3-carboxamide is sourced from PubChem (CID 16666200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).