4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide

C28H25N5O5S — CID 11387185

IUPAC4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide
SMILESCc1cc(S(=O)(=O)C2CCN(C(=O)c3ccco3)CC2)cc2c(Nc3cccc(C#N)c3)c(C(N)=O)cnc12
InChIInChI=1S/C28H25N5O5S/c1-17-12-21(39(36,37)20-7-9-33(10-8-20)28(35)24-6-3-11-38-24)14-22-25(17)31-16-23(27(30)34)26(22)32-19-5-2-4-18(13-19)15-29/h2-6,11-14,16,20H,7-10H2,1H3,(H2,30,34)(H,31,32)
InChIKeyOOYBBMSDPAYODJ-UHFFFAOYSA-N
MW543.61 g/mol
LogP3.93
Rot. Bonds6

About 4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide

4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide (PubChem CID 11387185) has the molecular formula C28H25N5O5S and a molecular weight of 543.61 g/mol. Its IUPAC name is 4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide
PubChem CID11387185
Molecular FormulaC28H25N5O5S
Molecular Weight543.61 g/mol
Exact Mass543.16
IUPAC Name4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide
SMILESCc1cc(S(=O)(=O)C2CCN(C(=O)c3ccco3)CC2)cc2c(Nc3cccc(C#N)c3)c(C(N)=O)cnc12
InChIInChI=1S/C28H25N5O5S/c1-17-12-21(39(36,37)20-7-9-33(10-8-20)28(35)24-6-3-11-38-24)14-22-25(17)31-16-23(27(30)34)26(22)32-19-5-2-4-18(13-19)15-29/h2-6,11-14,16,20H,7-10H2,1H3,(H2,30,34)(H,31,32)
InChIKeyOOYBBMSDPAYODJ-UHFFFAOYSA-N
XLogP3.93
TPSA159.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.61
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide with MolForge

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Related Compounds

[3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate
CID 174515980
3-[[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112957846
8-(1-acetylpiperidin-4-yl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide
CID 69252977
6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988582
3-carbamoyl-8-methyl-4-(3-methylanilino)quinoline-6-carboxylic acid
CID 58946117
4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11271250
furan-2-yl-[4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]methanone
CID 91625053
furan-2-yl-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591686
3-[[6-(4-benzylpiperidine-1-carbonyl)pyridazin-3-yl]amino]benzonitrile
CID 109125780
4-(3-methoxyanilino)-8-methyl-6-[3-(methylcarbamoyl)phenyl]sulfonylquinoline-3-carboxamide
CID 91970465
4-(4-fluoro-3-methoxyanilino)-8-methyl-6-(morpholine-4-carbonyl)quinoline-3-carboxamide
CID 11328073
3-[4-(morpholine-4-carbonyl)anilino]benzonitrile
CID 151868524

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide?
The IUPAC name of 4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide (CID 11387185) is 4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide.
What is the SMILES notation for 4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide?
The canonical SMILES for 4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide is Cc1cc(S(=O)(=O)C2CCN(C(=O)c3ccco3)CC2)cc2c(Nc3cccc(C#N)c3)c(C(N)=O)cnc12.
What is the InChIKey of 4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide?
The InChIKey is OOYBBMSDPAYODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5S/c1-17-12-21(39(36,37)20-7-9-33(10-8-20)28(35)24-6-3-11-38-24)14-22-25(17)31-16-23(27(30)34)26(22)32-19-5-2-4-18(13-19)15-29/h2-6,11-14,16,20H,7-10H2,1H3,(H2,30,34)(H,31,32).
What are the key properties of 4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide?
4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide has a molecular weight of 543.61 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoanilino)-6-[1-(furan-2-carbonyl)piperidin-4-yl]sulfonyl-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 11387185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).