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

C23H25FN4O5S — CID 11156025

IUPAC6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)CCC(=O)N(C)C)cc23)ccc1F
InChIInChI=1S/C23H25FN4O5S/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)
InChIKeySUIUTERVCSBZRH-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.79
Rot. Bonds8

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

6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 11156025) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
PubChem CID11156025
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)CCC(=O)N(C)C)cc23)ccc1F
InChIInChI=1S/C23H25FN4O5S/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)
InChIKeySUIUTERVCSBZRH-UHFFFAOYSA-N
XLogP2.79
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride
CID 67424115
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?
The IUPAC name of 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 11156025) is 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide.
What is the SMILES notation for 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The canonical SMILES for 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)CCC(=O)N(C)C)cc23)ccc1F.
What is the InChIKey of 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The InChIKey is SUIUTERVCSBZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S/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).
What are the key properties of 6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide?
6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 2.79, 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 is sourced from PubChem (CID 11156025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).