4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide

C19H16N4O3S — CID 11406358

IUPAC4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide
SMILESCc1cc(S(C)(=O)=O)cc2c(Nc3cccc(C#N)c3)c(C(N)=O)cnc12
InChIInChI=1S/C19H16N4O3S/c1-11-6-14(27(2,25)26)8-15-17(11)22-10-16(19(21)24)18(15)23-13-5-3-4-12(7-13)9-20/h3-8,10H,1-2H3,(H2,21,24)(H,22,23)
InChIKeyRDLMWCSNDPDGNU-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.66
Rot. Bonds4

About 4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide

4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide (PubChem CID 11406358) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide
PubChem CID11406358
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide
SMILESCc1cc(S(C)(=O)=O)cc2c(Nc3cccc(C#N)c3)c(C(N)=O)cnc12
InChIInChI=1S/C19H16N4O3S/c1-11-6-14(27(2,25)26)8-15-17(11)22-10-16(19(21)24)18(15)23-13-5-3-4-12(7-13)9-20/h3-8,10H,1-2H3,(H2,21,24)(H,22,23)
InChIKeyRDLMWCSNDPDGNU-UHFFFAOYSA-N
XLogP2.66
TPSA125.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide?
The IUPAC name of 4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide (CID 11406358) is 4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide is Cc1cc(S(C)(=O)=O)cc2c(Nc3cccc(C#N)c3)c(C(N)=O)cnc12.
What is the InChIKey of 4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide?
The InChIKey is RDLMWCSNDPDGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-11-6-14(27(2,25)26)8-15-17(11)22-10-16(19(21)24)18(15)23-13-5-3-4-12(7-13)9-20/h3-8,10H,1-2H3,(H2,21,24)(H,22,23).
What are the key properties of 4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide?
4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide has a molecular weight of 380.43 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 11406358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).