[(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate

C187H203F15N10O44S10 — CID 172931231

IUPAC[(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESC/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCCOc2ccc(/C(CC34CCC(CC3=O)C4(C)C)=N/OS(=O)(=O)C(F)(F)F)cc2)cc1.C/C(=N\OS(=O)(=O)Cc1ccccc1)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)Cc3ccccc3)C(F)(F)F)cc2)cc1.C/C(=N\OS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(F)(F)F)cc2)cc1.C/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3ccc(C)cc3)C(F)(F)F)cc2)cc1.COc1ccc(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(C)=N/OS(=O)(=O)c4ccc(OC)cc4)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C49H63F3N2O8S2.C39H47F3N2O10S2.C33H31F3N2O10S2.2C33H31F3N2O8S2/c1-29(2)38-25-42(31(5)6)46(43(26-38)32(7)8)63(55,56)61-53-35(13)36-15-19-40(20-16-36)59-23-14-24-60-41-21-17-37(18-22-41)48(49(50,51)52)54-62-64(57,58)47-44(33(9)10)27-39(30(3)4)28-45(47)34(11)12;1-25(43-53-55(47,48)24-38-18-16-29(22-34(38)46)36(38,4)5)26-7-11-30(12-8-26)51-19-6-20-52-31-13-9-27(10-14-31)32(44-54-56(49,50)39(40,41)42)23-37-17-15-28(21-33(37)45)35(37,2)3;1-23(37-47-49(39,40)30-17-13-26(43-2)14-18-30)24-5-9-28(10-6-24)45-21-4-22-46-29-11-7-25(8-12-29)32(33(34,35)36)38-48-50(41,42)31-19-15-27(44-3)16-20-31;1-23-5-17-30(18-6-23)47(39,40)45-37-25(3)26-9-13-28(14-10-26)43-21-4-22-44-29-15-11-27(12-16-29)32(33(34,35)36)38-46-48(41,42)31-19-7-24(2)8-20-31;1-25(37-45-47(39,40)23-26-9-4-2-5-10-26)28-13-17-30(18-14-28)43-21-8-22-44-31-19-15-29(16-20-31)32(33(34,35)36)38-46-48(41,42)24-27-11-6-3-7-12-27/h15-22,25-34H,14,23-24H2,1-13H3;7-14,28-29H,6,15-24H2,1-5H3;5-20H,4,21-22H2,1-3H3;5-20H,4,21-22H2,1-3H3;2-7,9-20H,8,21-24H2,1H3/b53-35+,54-48-;43-25+,44-32+;37-23+,38-32-;2*37-25+,38-32-
InChIKeyQQGDGYSEGDRUEC-YLUVHRLWSA-N
MW3900.35 g/mol
LogP40.36
Rot. Bonds82

About [(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate

[(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 172931231) has the molecular formula C187H203F15N10O44S10 and a molecular weight of 3900.35 g/mol. Its IUPAC name is [(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID172931231
Molecular FormulaC187H203F15N10O44S10
Molecular Weight3900.35 g/mol
Exact Mass3897.09
IUPAC Name[(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESC/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCCOc2ccc(/C(CC34CCC(CC3=O)C4(C)C)=N/OS(=O)(=O)C(F)(F)F)cc2)cc1.C/C(=N\OS(=O)(=O)Cc1ccccc1)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)Cc3ccccc3)C(F)(F)F)cc2)cc1.C/C(=N\OS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(F)(F)F)cc2)cc1.C/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3ccc(C)cc3)C(F)(F)F)cc2)cc1.COc1ccc(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(C)=N/OS(=O)(=O)c4ccc(OC)cc4)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C49H63F3N2O8S2.C39H47F3N2O10S2.C33H31F3N2O10S2.2C33H31F3N2O8S2/c1-29(2)38-25-42(31(5)6)46(43(26-38)32(7)8)63(55,56)61-53-35(13)36-15-19-40(20-16-36)59-23-14-24-60-41-21-17-37(18-22-41)48(49(50,51)52)54-62-64(57,58)47-44(33(9)10)27-39(30(3)4)28-45(47)34(11)12;1-25(43-53-55(47,48)24-38-18-16-29(22-34(38)46)36(38,4)5)26-7-11-30(12-8-26)51-19-6-20-52-31-13-9-27(10-14-31)32(44-54-56(49,50)39(40,41)42)23-37-17-15-28(21-33(37)45)35(37,2)3;1-23(37-47-49(39,40)30-17-13-26(43-2)14-18-30)24-5-9-28(10-6-24)45-21-4-22-46-29-11-7-25(8-12-29)32(33(34,35)36)38-48-50(41,42)31-19-15-27(44-3)16-20-31;1-23-5-17-30(18-6-23)47(39,40)45-37-25(3)26-9-13-28(14-10-26)43-21-4-22-44-29-15-11-27(12-16-29)32(33(34,35)36)38-46-48(41,42)31-19-7-24(2)8-20-31;1-25(37-45-47(39,40)23-26-9-4-2-5-10-26)28-13-17-30(18-14-28)43-21-8-22-44-31-19-15-29(16-20-31)32(33(34,35)36)38-46-48(41,42)24-27-11-6-3-7-12-27/h15-22,25-34H,14,23-24H2,1-13H3;7-14,28-29H,6,15-24H2,1-5H3;5-20H,4,21-22H2,1-3H3;5-20H,4,21-22H2,1-3H3;2-7,9-20H,8,21-24H2,1H3/b53-35+,54-48-;43-25+,44-32+;37-23+,38-32-;2*37-25+,38-32-
InChIKeyQQGDGYSEGDRUEC-YLUVHRLWSA-N
XLogP40.36
TPSA702.20 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds82
Heavy Atoms266
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003900.35
LogP ≤ 540.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

Analyze [(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 172931231) is [(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate is C/C(=N\OS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(OCCCOc2ccc(/C(CC34CCC(CC3=O)C4(C)C)=N/OS(=O)(=O)C(F)(F)F)cc2)cc1.C/C(=N\OS(=O)(=O)Cc1ccccc1)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)Cc3ccccc3)C(F)(F)F)cc2)cc1.C/C(=N\OS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)C(F)(F)F)cc2)cc1.C/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3ccc(C)cc3)C(F)(F)F)cc2)cc1.COc1ccc(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(C)=N/OS(=O)(=O)c4ccc(OC)cc4)cc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is QQGDGYSEGDRUEC-YLUVHRLWSA-N. The full InChI is InChI=1S/C49H63F3N2O8S2.C39H47F3N2O10S2.C33H31F3N2O10S2.2C33H31F3N2O8S2/c1-29(2)38-25-42(31(5)6)46(43(26-38)32(7)8)63(55,56)61-53-35(13)36-15-19-40(20-16-36)59-23-14-24-60-41-21-17-37(18-22-41)48(49(50,51)52)54-62-64(57,58)47-44(33(9)10)27-39(30(3)4)28-45(47)34(11)12;1-25(43-53-55(47,48)24-38-18-16-29(22-34(38)46)36(38,4)5)26-7-11-30(12-8-26)51-19-6-20-52-31-13-9-27(10-14-31)32(44-54-56(49,50)39(40,41)42)23-37-17-15-28(21-33(37)45)35(37,2)3;1-23(37-47-49(39,40)30-17-13-26(43-2)14-18-30)24-5-9-28(10-6-24)45-21-4-22-46-29-11-7-25(8-12-29)32(33(34,35)36)38-48-50(41,42)31-19-15-27(44-3)16-20-31;1-23-5-17-30(18-6-23)47(39,40)45-37-25(3)26-9-13-28(14-10-26)43-21-4-22-44-29-15-11-27(12-16-29)32(33(34,35)36)38-46-48(41,42)31-19-7-24(2)8-20-31;1-25(37-45-47(39,40)23-26-9-4-2-5-10-26)28-13-17-30(18-14-28)43-21-8-22-44-31-19-15-29(16-20-31)32(33(34,35)36)38-46-48(41,42)24-27-11-6-3-7-12-27/h15-22,25-34H,14,23-24H2,1-13H3;7-14,28-29H,6,15-24H2,1-5H3;5-20H,4,21-22H2,1-3H3;5-20H,4,21-22H2,1-3H3;2-7,9-20H,8,21-24H2,1H3/b53-35+,54-48-;43-25+,44-32+;37-23+,38-32-;2*37-25+,38-32-.
What are the key properties of [(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 3900.35 g/mol, XLogP of 40.36, 82 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] phenylmethanesulfonate;[(E)-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-1-[4-[3-[4-[(E)-N-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methoxybenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate;[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 172931231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).