3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline

C34H46FN5O4S — CID 160963595

IUPAC3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline
SMILESCCOc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC(N3CCN(C4CCN(CC)CC4)CC3)CC2)c(F)c1
InChIInChI=1S/C34H46FN5O4S/c1-4-37-14-10-25(11-15-37)38-18-20-39(21-19-38)26-12-16-40(17-13-26)34-29-22-27(43-3)6-8-31(29)36-24-33(34)45(41,42)32-9-7-28(44-5-2)23-30(32)35/h6-9,22-26H,4-5,10-21H2,1-3H3
InChIKeySXIATAIIVSROLQ-UHFFFAOYSA-N
MW639.84 g/mol
LogP4.68
Rot. Bonds9

About 3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline

3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline (PubChem CID 160963595) has the molecular formula C34H46FN5O4S and a molecular weight of 639.84 g/mol. Its IUPAC name is 3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline.

Molecular Properties

Compound Name3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline
PubChem CID160963595
Molecular FormulaC34H46FN5O4S
Molecular Weight639.84 g/mol
Exact Mass639.33
IUPAC Name3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline
SMILESCCOc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC(N3CCN(C4CCN(CC)CC4)CC3)CC2)c(F)c1
InChIInChI=1S/C34H46FN5O4S/c1-4-37-14-10-25(11-15-37)38-18-20-39(21-19-38)26-12-16-40(17-13-26)34-29-22-27(43-3)6-8-31(29)36-24-33(34)45(41,42)32-9-7-28(44-5-2)23-30(32)35/h6-9,22-26H,4-5,10-21H2,1-3H3
InChIKeySXIATAIIVSROLQ-UHFFFAOYSA-N
XLogP4.68
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.84
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline
CID 161170724
3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline
CID 156683804
3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline
CID 156683806
4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol
CID 156728026
3-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylpiperazin-1-yl)-6-methoxyquinoline
CID 16807335
4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane
CID 156728913
6-methoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
CID 18559573
3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline
CID 156683797
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)quinoline
CID 18559858
6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline
CID 156683762
3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-methylpiperazin-1-yl)quinoline
CID 16807376
ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate
CID 16825260

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline?
The IUPAC name of 3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline (CID 160963595) is 3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline.
What is the SMILES notation for 3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline?
The canonical SMILES for 3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline is CCOc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC(N3CCN(C4CCN(CC)CC4)CC3)CC2)c(F)c1.
What is the InChIKey of 3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline?
The InChIKey is SXIATAIIVSROLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN5O4S/c1-4-37-14-10-25(11-15-37)38-18-20-39(21-19-38)26-12-16-40(17-13-26)34-29-22-27(43-3)6-8-31(29)36-24-33(34)45(41,42)32-9-7-28(44-5-2)23-30(32)35/h6-9,22-26H,4-5,10-21H2,1-3H3.
What are the key properties of 3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline?
3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline has a molecular weight of 639.84 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-2-fluorophenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline is sourced from PubChem (CID 160963595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).