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

C18H13ClN4O3S — CID 11315576

IUPAC8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide
SMILESCS(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cccc(C#N)c3)c2c1
InChIInChI=1S/C18H13ClN4O3S/c1-27(25,26)12-6-13-16(23-11-4-2-3-10(5-11)8-20)14(18(21)24)9-22-17(13)15(19)7-12/h2-7,9H,1H3,(H2,21,24)(H,22,23)
InChIKeyWVZGMPHQEFWCHC-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.01
Rot. Bonds4

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

8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide (PubChem CID 11315576) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is 8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide
PubChem CID11315576
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide
SMILESCS(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cccc(C#N)c3)c2c1
InChIInChI=1S/C18H13ClN4O3S/c1-27(25,26)12-6-13-16(23-11-4-2-3-10(5-11)8-20)14(18(21)24)9-22-17(13)15(19)7-12/h2-7,9H,1H3,(H2,21,24)(H,22,23)
InChIKeyWVZGMPHQEFWCHC-UHFFFAOYSA-N
XLogP3.01
TPSA125.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide?
The IUPAC name of 8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide (CID 11315576) is 8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide is CS(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cccc(C#N)c3)c2c1.
What is the InChIKey of 8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide?
The InChIKey is WVZGMPHQEFWCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c1-27(25,26)12-6-13-16(23-11-4-2-3-10(5-11)8-20)14(18(21)24)9-22-17(13)15(19)7-12/h2-7,9H,1H3,(H2,21,24)(H,22,23).
What are the key properties of 8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide?
8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide has a molecular weight of 400.85 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 11315576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).