6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline

C46H51FN4O5S2 — CID 157067659

IUPAC6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
SMILESCCc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCC(C)CC3)c2c1.Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCC(C)CC2)cc1
InChIInChI=1S/C24H28N2O3S.C22H23FN2O2S/c1-4-18-5-10-22-21(15-18)24(26-13-11-17(2)12-14-26)23(16-25-22)30(27,28)20-8-6-19(29-3)7-9-20;1-15-3-6-18(7-4-15)28(26,27)21-14-24-20-8-5-17(23)13-19(20)22(21)25-11-9-16(2)10-12-25/h5-10,15-17H,4,11-14H2,1-3H3;3-8,13-14,16H,9-12H2,1-2H3
InChIKeyACBIITYYIGPBJI-UHFFFAOYSA-N
MW823.07 g/mol
LogP9.63
Rot. Bonds8

About 6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline

6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline (PubChem CID 157067659) has the molecular formula C46H51FN4O5S2 and a molecular weight of 823.07 g/mol. Its IUPAC name is 6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline.

Molecular Properties

Compound Name6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
PubChem CID157067659
Molecular FormulaC46H51FN4O5S2
Molecular Weight823.07 g/mol
Exact Mass822.33
IUPAC Name6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
SMILESCCc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCC(C)CC3)c2c1.Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCC(C)CC2)cc1
InChIInChI=1S/C24H28N2O3S.C22H23FN2O2S/c1-4-18-5-10-22-21(15-18)24(26-13-11-17(2)12-14-26)23(16-25-22)30(27,28)20-8-6-19(29-3)7-9-20;1-15-3-6-18(7-4-15)28(26,27)21-14-24-20-8-5-17(23)13-19(20)22(21)25-11-9-16(2)10-12-25/h5-10,15-17H,4,11-14H2,1-3H3;3-8,13-14,16H,9-12H2,1-2H3
InChIKeyACBIITYYIGPBJI-UHFFFAOYSA-N
XLogP9.63
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.07
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline?
The IUPAC name of 6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline (CID 157067659) is 6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline.
What is the SMILES notation for 6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline?
The canonical SMILES for 6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline is CCc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCC(C)CC3)c2c1.Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCC(C)CC2)cc1.
What is the InChIKey of 6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline?
The InChIKey is ACBIITYYIGPBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S.C22H23FN2O2S/c1-4-18-5-10-22-21(15-18)24(26-13-11-17(2)12-14-26)23(16-25-22)30(27,28)20-8-6-19(29-3)7-9-20;1-15-3-6-18(7-4-15)28(26,27)21-14-24-20-8-5-17(23)13-19(20)22(21)25-11-9-16(2)10-12-25/h5-10,15-17H,4,11-14H2,1-3H3;3-8,13-14,16H,9-12H2,1-2H3.
What are the key properties of 6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline?
6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline has a molecular weight of 823.07 g/mol, XLogP of 9.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline;6-fluoro-3-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline is sourced from PubChem (CID 157067659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).