2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate

C56H58F4N2O7S3 — CID 157220894

IUPAC2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate
SMILESCCNC(=O)OCCSc1c(F)c(F)c(S(=O)(=O)NS(=O)(=O)c2ccccc2C2=c3cc/c(=C\c4c(C(C)C)cccc4C(C)C)cc3Oc3cc(Cc4c(C(C)C)cccc4C(C)C)ccc32)c(F)c1F
InChIInChI=1S/C56H58F4N2O7S3/c1-10-61-56(63)68-25-26-70-54-50(57)52(59)55(53(60)51(54)58)72(66,67)62-71(64,65)48-20-12-11-15-43(48)49-41-23-21-35(27-44-37(31(2)3)16-13-17-38(44)32(4)5)29-46(41)69-47-30-36(22-24-42(47)49)28-45-39(33(6)7)18-14-19-40(45)34(8)9/h11-24,27,29-34,62H,10,25-26,28H2,1-9H3,(H,61,63)/b35-27+
InChIKeyHYSOSRXMBTXZBS-ROMHNNFLSA-N
MW1043.28 g/mol
LogP12.01
Rot. Bonds17

About 2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate

2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate (PubChem CID 157220894) has the molecular formula C56H58F4N2O7S3 and a molecular weight of 1043.28 g/mol. Its IUPAC name is 2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate.

Molecular Properties

Compound Name2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate
PubChem CID157220894
Molecular FormulaC56H58F4N2O7S3
Molecular Weight1043.28 g/mol
Exact Mass1042.33
IUPAC Name2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate
SMILESCCNC(=O)OCCSc1c(F)c(F)c(S(=O)(=O)NS(=O)(=O)c2ccccc2C2=c3cc/c(=C\c4c(C(C)C)cccc4C(C)C)cc3Oc3cc(Cc4c(C(C)C)cccc4C(C)C)ccc32)c(F)c1F
InChIInChI=1S/C56H58F4N2O7S3/c1-10-61-56(63)68-25-26-70-54-50(57)52(59)55(53(60)51(54)58)72(66,67)62-71(64,65)48-20-12-11-15-43(48)49-41-23-21-35(27-44-37(31(2)3)16-13-17-38(44)32(4)5)29-46(41)69-47-30-36(22-24-42(47)49)28-45-39(33(6)7)18-14-19-40(45)34(8)9/h11-24,27,29-34,62H,10,25-26,28H2,1-9H3,(H,61,63)/b35-27+
InChIKeyHYSOSRXMBTXZBS-ROMHNNFLSA-N
XLogP12.01
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.28
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate?
The IUPAC name of 2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate (CID 157220894) is 2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate.
What is the SMILES notation for 2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate?
The canonical SMILES for 2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate is CCNC(=O)OCCSc1c(F)c(F)c(S(=O)(=O)NS(=O)(=O)c2ccccc2C2=c3cc/c(=C\c4c(C(C)C)cccc4C(C)C)cc3Oc3cc(Cc4c(C(C)C)cccc4C(C)C)ccc32)c(F)c1F.
What is the InChIKey of 2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate?
The InChIKey is HYSOSRXMBTXZBS-ROMHNNFLSA-N. The full InChI is InChI=1S/C56H58F4N2O7S3/c1-10-61-56(63)68-25-26-70-54-50(57)52(59)55(53(60)51(54)58)72(66,67)62-71(64,65)48-20-12-11-15-43(48)49-41-23-21-35(27-44-37(31(2)3)16-13-17-38(44)32(4)5)29-46(41)69-47-30-36(22-24-42(47)49)28-45-39(33(6)7)18-14-19-40(45)34(8)9/h11-24,27,29-34,62H,10,25-26,28H2,1-9H3,(H,61,63)/b35-27+.
What are the key properties of 2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate?
2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate has a molecular weight of 1043.28 g/mol, XLogP of 12.01, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(6E)-3-[[2,6-di(propan-2-yl)phenyl]methyl]-6-[[2,6-di(propan-2-yl)phenyl]methylidene]xanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl N-ethylcarbamate is sourced from PubChem (CID 157220894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).