4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol

C32H43N5O5S2 — CID 156728943

IUPAC4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol
SMILESCS(=O)c1ccc2ncc(S(=O)(=O)c3ccc(O)cc3)c(N3CCC(N4CCC(N5CCN(CCO)CC5)CC4)CC3)c2c1
InChIInChI=1S/C32H43N5O5S2/c1-43(40)27-4-7-30-29(22-27)32(31(23-33-30)44(41,42)28-5-2-26(39)3-6-28)37-14-10-24(11-15-37)35-12-8-25(9-13-35)36-18-16-34(17-19-36)20-21-38/h2-7,22-25,38-39H,8-21H2,1H3
InChIKeyPTVQZQOAIXGMSD-UHFFFAOYSA-N
MW641.86 g/mol
LogP2.55
Rot. Bonds8

About 4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol

4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol (PubChem CID 156728943) has the molecular formula C32H43N5O5S2 and a molecular weight of 641.86 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol.

Molecular Properties

Compound Name4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol
PubChem CID156728943
Molecular FormulaC32H43N5O5S2
Molecular Weight641.86 g/mol
Exact Mass641.27
IUPAC Name4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol
SMILESCS(=O)c1ccc2ncc(S(=O)(=O)c3ccc(O)cc3)c(N3CCC(N4CCC(N5CCN(CCO)CC5)CC4)CC3)c2c1
InChIInChI=1S/C32H43N5O5S2/c1-43(40)27-4-7-30-29(22-27)32(31(23-33-30)44(41,42)28-5-2-26(39)3-6-28)37-14-10-24(11-15-37)35-12-8-25(9-13-35)36-18-16-34(17-19-36)20-21-38/h2-7,22-25,38-39H,8-21H2,1H3
InChIKeyPTVQZQOAIXGMSD-UHFFFAOYSA-N
XLogP2.55
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.86
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[1-[1-[3-(4-hydroxyphenyl)sulfonyl-6-methylsulfinylquinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-4-ol
CID 156728893
3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline
CID 156683806
3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline
CID 156683797
3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline
CID 156683804
hydroxy-[3-(4-hydroxyphenyl)sulfonyl-4-[4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]piperidin-1-yl]quinolin-6-yl]-methylsulfanium
CID 156728129
(3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol
CID 156683760
4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol
CID 156728026
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-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline
CID 156683762
4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline
CID 156728900
6-methoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
CID 18559573
3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline
CID 20882619

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol?
The IUPAC name of 4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol (CID 156728943) is 4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol.
What is the SMILES notation for 4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol?
The canonical SMILES for 4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol is CS(=O)c1ccc2ncc(S(=O)(=O)c3ccc(O)cc3)c(N3CCC(N4CCC(N5CCN(CCO)CC5)CC4)CC3)c2c1.
What is the InChIKey of 4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol?
The InChIKey is PTVQZQOAIXGMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O5S2/c1-43(40)27-4-7-30-29(22-27)32(31(23-33-30)44(41,42)28-5-2-26(39)3-6-28)37-14-10-24(11-15-37)35-12-8-25(9-13-35)36-18-16-34(17-19-36)20-21-38/h2-7,22-25,38-39H,8-21H2,1H3.
What are the key properties of 4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol?
4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol has a molecular weight of 641.86 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidin-1-yl]-6-methylsulfinylquinolin-3-yl]sulfonylphenol is sourced from PubChem (CID 156728943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).