3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline

C33H45N5O4S2 — CID 156683797

IUPAC3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline
SMILESCCOc1ccc(S(=O)(=O)c2cnc3ccc([S@@](C)=O)cc3c2N2CCC(N3CCC(N4CCN(C)CC4)CC3)CC2)cc1
InChIInChI=1S/C33H45N5O4S2/c1-4-42-27-5-8-29(9-6-27)44(40,41)32-24-34-31-10-7-28(43(3)39)23-30(31)33(32)38-17-13-25(14-18-38)36-15-11-26(12-16-36)37-21-19-35(2)20-22-37/h5-10,23-26H,4,11-22H2,1-3H3/t43-/m1/s1
InChIKeyHSTSOECFOMEQAQ-VZUYHUTRSA-N
MW639.89 g/mol
LogP3.88
Rot. Bonds8

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

3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline (PubChem CID 156683797) has the molecular formula C33H45N5O4S2 and a molecular weight of 639.89 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline
PubChem CID156683797
Molecular FormulaC33H45N5O4S2
Molecular Weight639.89 g/mol
Exact Mass639.29
IUPAC Name3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline
SMILESCCOc1ccc(S(=O)(=O)c2cnc3ccc([S@@](C)=O)cc3c2N2CCC(N3CCC(N4CCN(C)CC4)CC3)CC2)cc1
InChIInChI=1S/C33H45N5O4S2/c1-4-42-27-5-8-29(9-6-27)44(40,41)32-24-34-31-10-7-28(43(3)39)23-30(31)33(32)38-17-13-25(14-18-38)36-15-11-26(12-16-36)37-21-19-35(2)20-22-37/h5-10,23-26H,4,11-22H2,1-3H3/t43-/m1/s1
InChIKeyHSTSOECFOMEQAQ-VZUYHUTRSA-N
XLogP3.88
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.89
LogP ≤ 53.88
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-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline?
The IUPAC name of 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline (CID 156683797) is 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline.
What is the SMILES notation for 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline?
The canonical SMILES for 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline is CCOc1ccc(S(=O)(=O)c2cnc3ccc([S@@](C)=O)cc3c2N2CCC(N3CCC(N4CCN(C)CC4)CC3)CC2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline?
The InChIKey is HSTSOECFOMEQAQ-VZUYHUTRSA-N. The full InChI is InChI=1S/C33H45N5O4S2/c1-4-42-27-5-8-29(9-6-27)44(40,41)32-24-34-31-10-7-28(43(3)39)23-30(31)33(32)38-17-13-25(14-18-38)36-15-11-26(12-16-36)37-21-19-35(2)20-22-37/h5-10,23-26H,4,11-22H2,1-3H3/t43-/m1/s1.
What are the key properties of 3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline?
3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline has a molecular weight of 639.89 g/mol, XLogP of 3.88, 8 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-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(R)-methylsulfinyl]quinoline is sourced from PubChem (CID 156683797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).