1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea

C106H125Cl4F2N21O16S4 — CID 160997229

IUPAC1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea
SMILESCc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)NCCN3CCC(F)CC3)CC2)c1.Cc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)NCCN3CCN(C)CC3)CC2)c1.Cc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)NCCN3CCNCC3)CC2)c1.Cc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)Nc3cccc(F)c3)CC2)c1
InChIInChI=1S/C27H33ClFN5O4S.C27H35ClN6O4S.C26H24ClFN4O4S.C26H33ClN6O4S/c1-19-14-21(28)17-24(15-19)38-25-3-2-20(18-30)16-26(25)39(36,37)34-11-6-23(7-12-34)32-27(35)31-8-13-33-9-4-22(29)5-10-33;1-20-15-22(28)18-24(16-20)38-25-4-3-21(19-29)17-26(25)39(36,37)34-8-5-23(6-9-34)31-27(35)30-7-10-33-13-11-32(2)12-14-33;1-17-11-19(27)14-23(12-17)36-24-6-5-18(16-29)13-25(24)37(34,35)32-9-7-21(8-10-32)30-26(33)31-22-4-2-3-20(28)15-22;1-19-14-21(27)17-23(15-19)37-24-3-2-20(18-28)16-25(24)38(35,36)33-9-4-22(5-10-33)31-26(34)30-8-13-32-11-6-29-7-12-32/h2-3,14-17,22-23H,4-13H2,1H3,(H2,31,32,35);3-4,15-18,23H,5-14H2,1-2H3,(H2,30,31,35);2-6,11-15,21H,7-10H2,1H3,(H2,30,31,33);2-3,14-17,22,29H,4-13H2,1H3,(H2,30,31,34)
InChIKeyTVKHOFLXEPRFBH-UHFFFAOYSA-N
MW2257.37 g/mol
LogP15.31
Rot. Bonds30

About 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea

1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea (PubChem CID 160997229) has the molecular formula C106H125Cl4F2N21O16S4 and a molecular weight of 2257.37 g/mol. Its IUPAC name is 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea
PubChem CID160997229
Molecular FormulaC106H125Cl4F2N21O16S4
Molecular Weight2257.37 g/mol
Exact Mass2253.72
IUPAC Name1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea
SMILESCc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)NCCN3CCC(F)CC3)CC2)c1.Cc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)NCCN3CCN(C)CC3)CC2)c1.Cc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)NCCN3CCNCC3)CC2)c1.Cc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)Nc3cccc(F)c3)CC2)c1
InChIInChI=1S/C27H33ClFN5O4S.C27H35ClN6O4S.C26H24ClFN4O4S.C26H33ClN6O4S/c1-19-14-21(28)17-24(15-19)38-25-3-2-20(18-30)16-26(25)39(36,37)34-11-6-23(7-12-34)32-27(35)31-8-13-33-9-4-22(29)5-10-33;1-20-15-22(28)18-24(16-20)38-25-4-3-21(19-29)17-26(25)39(36,37)34-8-5-23(6-9-34)31-27(35)30-7-10-33-13-11-32(2)12-14-33;1-17-11-19(27)14-23(12-17)36-24-6-5-18(16-29)13-25(24)37(34,35)32-9-7-21(8-10-32)30-26(33)31-22-4-2-3-20(28)15-22;1-19-14-21(27)17-23(15-19)37-24-3-2-20(18-28)16-25(24)38(35,36)33-9-4-22(5-10-33)31-26(34)30-8-13-32-11-6-29-7-12-32/h2-3,14-17,22-23H,4-13H2,1H3,(H2,31,32,35);3-4,15-18,23H,5-14H2,1-2H3,(H2,30,31,35);2-6,11-15,21H,7-10H2,1H3,(H2,30,31,33);2-3,14-17,22,29H,4-13H2,1H3,(H2,30,31,34)
InChIKeyTVKHOFLXEPRFBH-UHFFFAOYSA-N
XLogP15.31
TPSA471.11 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002257.37
LogP ≤ 515.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Analyze 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea?
The IUPAC name of 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea (CID 160997229) is 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea.
What is the SMILES notation for 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea?
The canonical SMILES for 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea is Cc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)NCCN3CCC(F)CC3)CC2)c1.Cc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)NCCN3CCN(C)CC3)CC2)c1.Cc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)NCCN3CCNCC3)CC2)c1.Cc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)Nc3cccc(F)c3)CC2)c1.
What is the InChIKey of 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea?
The InChIKey is TVKHOFLXEPRFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O4S.C27H35ClN6O4S.C26H24ClFN4O4S.C26H33ClN6O4S/c1-19-14-21(28)17-24(15-19)38-25-3-2-20(18-30)16-26(25)39(36,37)34-11-6-23(7-12-34)32-27(35)31-8-13-33-9-4-22(29)5-10-33;1-20-15-22(28)18-24(16-20)38-25-4-3-21(19-29)17-26(25)39(36,37)34-8-5-23(6-9-34)31-27(35)30-7-10-33-13-11-32(2)12-14-33;1-17-11-19(27)14-23(12-17)36-24-6-5-18(16-29)13-25(24)37(34,35)32-9-7-21(8-10-32)30-26(33)31-22-4-2-3-20(28)15-22;1-19-14-21(27)17-23(15-19)37-24-3-2-20(18-28)16-25(24)38(35,36)33-9-4-22(5-10-33)31-26(34)30-8-13-32-11-6-29-7-12-32/h2-3,14-17,22-23H,4-13H2,1H3,(H2,31,32,35);3-4,15-18,23H,5-14H2,1-2H3,(H2,30,31,35);2-6,11-15,21H,7-10H2,1H3,(H2,30,31,33);2-3,14-17,22,29H,4-13H2,1H3,(H2,30,31,34).
What are the key properties of 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea?
1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea has a molecular weight of 2257.37 g/mol, XLogP of 15.31, 30 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea is sourced from PubChem (CID 160997229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).