F65

methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate

Created: 2018-06-01
Last modified:  2018-09-26

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count0
Bond Count84
Aromatic Bond Count12
2D diagram of F65
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Chemical Component Summary

Namemethyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
Systematic Name (OpenEye OEToolkits)methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
FormulaC30 H43 N3 O4 S
Molecular Weight541.745
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3)c1
SMILESOpenEye OEToolkits2.0.6CN1CCC(CC1)CCCCc2ccc(cc2)S(=O)(=O)Nc3cc(ccc3N4CCCCCC4)C(=O)OC
Canonical SMILESCACTVS3.385 COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3)c1
Canonical SMILESOpenEye OEToolkits2.0.6 CN1CCC(CC1)CCCCc2ccc(cc2)S(=O)(=O)Nc3cc(ccc3N4CCCCCC4)C(=O)OC
InChIInChI1.03 InChI=1S/C30H43N3O4S/c1-32-21-17-25(18-22-32)10-6-5-9-24-11-14-27(15-12-24)38(35,36)31-28-23-26(30(34)37-2)13-16-29(28)33-19-7-3-4-8-20-33/h11-16,23,25,31H,3-10,17-22H2,1-2H3
InChIKeyInChI1.03 HLBWOHTYZSIRPE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4251359
PubChem 137349318
ChEMBL CHEMBL4251359