3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline

C34H47N5O4S2 — CID 156683806

IUPAC3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline
SMILESCCOc1ccc(S(=O)(=O)c2cnc3ccc([S@](C)=O)cc3c2N2CCC(N3CCC(N4CCN(CC)CC4)CC3)CC2)cc1
InChIInChI=1S/C34H47N5O4S2/c1-4-36-20-22-38(23-21-36)27-12-16-37(17-13-27)26-14-18-39(19-15-26)34-31-24-29(44(3)40)8-11-32(31)35-25-33(34)45(41,42)30-9-6-28(7-10-30)43-5-2/h6-11,24-27H,4-5,12-23H2,1-3H3/t44-/m0/s1
InChIKeyPFKGLUCGAVROFR-SJARJILFSA-N
MW653.92 g/mol
LogP4.27
Rot. Bonds9

About 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline

3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline (PubChem CID 156683806) has the molecular formula C34H47N5O4S2 and a molecular weight of 653.92 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline
PubChem CID156683806
Molecular FormulaC34H47N5O4S2
Molecular Weight653.92 g/mol
Exact Mass653.31
IUPAC Name3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline
SMILESCCOc1ccc(S(=O)(=O)c2cnc3ccc([S@](C)=O)cc3c2N2CCC(N3CCC(N4CCN(CC)CC4)CC3)CC2)cc1
InChIInChI=1S/C34H47N5O4S2/c1-4-36-20-22-38(23-21-36)27-12-16-37(17-13-27)26-14-18-39(19-15-26)34-31-24-29(44(3)40)8-11-32(31)35-25-33(34)45(41,42)30-9-6-28(7-10-30)43-5-2/h6-11,24-27H,4-5,12-23H2,1-3H3/t44-/m0/s1
InChIKeyPFKGLUCGAVROFR-SJARJILFSA-N
XLogP4.27
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.92
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline?
The IUPAC name of 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline (CID 156683806) is 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline.
What is the SMILES notation for 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline?
The canonical SMILES for 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline is CCOc1ccc(S(=O)(=O)c2cnc3ccc([S@](C)=O)cc3c2N2CCC(N3CCC(N4CCN(CC)CC4)CC3)CC2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline?
The InChIKey is PFKGLUCGAVROFR-SJARJILFSA-N. The full InChI is InChI=1S/C34H47N5O4S2/c1-4-36-20-22-38(23-21-36)27-12-16-37(17-13-27)26-14-18-39(19-15-26)34-31-24-29(44(3)40)8-11-32(31)35-25-33(34)45(41,42)30-9-6-28(7-10-30)43-5-2/h6-11,24-27H,4-5,12-23H2,1-3H3/t44-/m0/s1.
What are the key properties of 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline?
3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline has a molecular weight of 653.92 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline is sourced from PubChem (CID 156683806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).