6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride

C23H26ClFN4O5S — CID 67424115

IUPAC6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride
SMILESCOc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)CCC(=O)N(C)C)cc23)ccc1F.Cl
InChIInChI=1S/C23H25FN4O5S.ClH/c1-13-9-15(34(31,32)8-7-20(29)28(2)3)11-16-21(13)26-12-17(23(25)30)22(16)27-14-5-6-18(24)19(10-14)33-4;/h5-6,9-12H,7-8H2,1-4H3,(H2,25,30)(H,26,27);1H
InChIKeyOJHVGNMVBWNIQZ-UHFFFAOYSA-N
MW525.00 g/mol
LogP3.21
Rot. Bonds8

About 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride

6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride (PubChem CID 67424115) has the molecular formula C23H26ClFN4O5S and a molecular weight of 525.00 g/mol. Its IUPAC name is 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride
PubChem CID67424115
Molecular FormulaC23H26ClFN4O5S
Molecular Weight525.00 g/mol
Exact Mass524.13
IUPAC Name6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride
SMILESCOc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)CCC(=O)N(C)C)cc23)ccc1F.Cl
InChIInChI=1S/C23H25FN4O5S.ClH/c1-13-9-15(34(31,32)8-7-20(29)28(2)3)11-16-21(13)26-12-17(23(25)30)22(16)27-14-5-6-18(24)19(10-14)33-4;/h5-6,9-12H,7-8H2,1-4H3,(H2,25,30)(H,26,27);1H
InChIKeyOJHVGNMVBWNIQZ-UHFFFAOYSA-N
XLogP3.21
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.00
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride with MolForge

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Related Compounds

6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11156025
4-(4-fluoro-3-methoxyanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide
CID 11350199
4-(4-fluoro-3-methoxyanilino)-6,8-dimethylquinoline-3-carboxamide
CID 58505056
6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 142969697
4-(4-fluoro-3-methoxyanilino)-8-methyl-6-(morpholine-4-carbonyl)quinoline-3-carboxamide
CID 11328073
6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11363067
4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11271250
4-(3-methoxyanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11225327
2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid
CID 69250993
6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 71576691
6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988945
4-(3,5-difluoroanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide;4-[(5-fluoro-3-pyridinyl)amino]-8-methyl-6-methylsulfonylquinoline-3-carboxamide
CID 66973980

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride?
The IUPAC name of 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride (CID 67424115) is 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride is COc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)CCC(=O)N(C)C)cc23)ccc1F.Cl.
What is the InChIKey of 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride?
The InChIKey is OJHVGNMVBWNIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S.ClH/c1-13-9-15(34(31,32)8-7-20(29)28(2)3)11-16-21(13)26-12-17(23(25)30)22(16)27-14-5-6-18(24)19(10-14)33-4;/h5-6,9-12H,7-8H2,1-4H3,(H2,25,30)(H,26,27);1H.
What are the key properties of 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride?
6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride has a molecular weight of 525.00 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 67424115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).