4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide

C17H13ClFN3O3S — CID 44564809

IUPAC4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide
SMILESCS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C17H13ClFN3O3S/c1-26(24,25)9-5-6-13-10(7-9)16(11(8-21-13)17(20)23)22-14-4-2-3-12(18)15(14)19/h2-8H,1H3,(H2,20,23)(H,21,22)
InChIKeySZECUKKBGWQGFZ-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.27
Rot. Bonds4

About 4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide

4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide (PubChem CID 44564809) has the molecular formula C17H13ClFN3O3S and a molecular weight of 393.83 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide
PubChem CID44564809
Molecular FormulaC17H13ClFN3O3S
Molecular Weight393.83 g/mol
Exact Mass393.04
IUPAC Name4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide
SMILESCS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C17H13ClFN3O3S/c1-26(24,25)9-5-6-13-10(7-9)16(11(8-21-13)17(20)23)22-14-4-2-3-12(18)15(14)19/h2-8H,1H3,(H2,20,23)(H,21,22)
InChIKeySZECUKKBGWQGFZ-UHFFFAOYSA-N
XLogP3.27
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-Cyanoanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide
CID 11406358
2-methylsulfonyl-N-quinolin-5-ylbenzamide
CID 2474595
4-(3-Cyanoanilino)-6-methylsulfonylquinoline-3-carboxamide
CID 11314577
4-(3-Chloroanilino)-6-methylsulfonylquinoline-3-carboxamide
CID 11394750
6-(Benzenesulfonyl)-4-(3-cyanoanilino)quinoline-3-carboxamide
CID 11430281
4-(3-Chloro-4-fluoroanilino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide
CID 44532635
4-[3-(Aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide
CID 44564774
4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide
CID 44564844
4-(4-Fluorophenylamino)-7-(4-(methylsulfonyl)phenyl)quinoline-3-carboxamide
CID 11328012
7-(4-(Ethylsulfonyl)phenyl)-4-(phenylamino)quinoline-3-carboxamide
CID 44444547
7-(4-(Methylsulfonyl)phenyl)-4-(phenylamino)quinoline-3-carboxamide
CID 44444551
4-(3-Fluoro-4-methylphenylamino)-7-(4-(methylsulfonyl)phenyl)quinoline-3-carboxamide
CID 44444552

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide?
The IUPAC name of 4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide (CID 44564809) is 4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide is CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2c1.
What is the InChIKey of 4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide?
The InChIKey is SZECUKKBGWQGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3S/c1-26(24,25)9-5-6-13-10(7-9)16(11(8-21-13)17(20)23)22-14-4-2-3-12(18)15(14)19/h2-8H,1H3,(H2,20,23)(H,21,22).
What are the key properties of 4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide?
4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide has a molecular weight of 393.83 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 44564809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).