6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide

C25H27FN4O5S — CID 11318253

IUPAC6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)C4CCN(C(C)=O)CC4)cc23)ccc1F
InChIInChI=1S/C25H27FN4O5S/c1-14-10-18(36(33,34)17-6-8-30(9-7-17)15(2)31)12-19-23(14)28-13-20(25(27)32)24(19)29-16-4-5-21(26)22(11-16)35-3/h4-5,10-13,17H,6-9H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeyCWBRTWDIWVGYLX-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.32
Rot. Bonds6

About 6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 11318253) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is 6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
PubChem CID11318253
Molecular FormulaC25H27FN4O5S
Molecular Weight514.58 g/mol
Exact Mass514.17
IUPAC Name6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)C4CCN(C(C)=O)CC4)cc23)ccc1F
InChIInChI=1S/C25H27FN4O5S/c1-14-10-18(36(33,34)17-6-8-30(9-7-17)15(2)31)12-19-23(14)28-13-20(25(27)32)24(19)29-16-4-5-21(26)22(11-16)35-3/h4-5,10-13,17H,6-9H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeyCWBRTWDIWVGYLX-UHFFFAOYSA-N
XLogP3.32
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The IUPAC name of 6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 11318253) is 6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide.
What is the SMILES notation for 6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The canonical SMILES for 6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)C4CCN(C(C)=O)CC4)cc23)ccc1F.
What is the InChIKey of 6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The InChIKey is CWBRTWDIWVGYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-14-10-18(36(33,34)17-6-8-30(9-7-17)15(2)31)12-19-23(14)28-13-20(25(27)32)24(19)29-16-4-5-21(26)22(11-16)35-3/h4-5,10-13,17H,6-9H2,1-3H3,(H2,27,32)(H,28,29).
What are the key properties of 6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide?
6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 11318253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).