2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate

C55H55F4N3O7S3 — CID 118638262

IUPAC2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1c(F)c(F)c(S(=O)(=O)NS(=O)(=O)c2ccccc2-c2c3cc/c(=N\c4c(C(C)C)cccc4C(C)C)cc-3oc3cc(Nc4c(C(C)C)cccc4C(C)C)ccc23)c(F)c1F
InChIInChI=1S/C55H55F4N3O7S3/c1-29(2)36-16-13-17-37(30(3)4)51(36)60-34-21-23-40-43(27-34)69-44-28-35(61-52-38(31(5)6)18-14-19-39(52)32(7)8)22-24-41(44)46(40)42-15-11-12-20-45(42)71(64,65)62-72(66,67)54-49(58)47(56)53(48(57)50(54)59)70-26-25-68-55(63)33(9)10/h11-24,27-32,60,62H,9,25-26H2,1-8,10H3/b61-35+
InChIKeyHIOBBLUOZRNBIW-HXSXNJIBSA-N
MW1042.25 g/mol
LogP14.11
Rot. Bonds17

About 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate

2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate (PubChem CID 118638262) has the molecular formula C55H55F4N3O7S3 and a molecular weight of 1042.25 g/mol. Its IUPAC name is 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate
PubChem CID118638262
Molecular FormulaC55H55F4N3O7S3
Molecular Weight1042.25 g/mol
Exact Mass1041.31
IUPAC Name2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1c(F)c(F)c(S(=O)(=O)NS(=O)(=O)c2ccccc2-c2c3cc/c(=N\c4c(C(C)C)cccc4C(C)C)cc-3oc3cc(Nc4c(C(C)C)cccc4C(C)C)ccc23)c(F)c1F
InChIInChI=1S/C55H55F4N3O7S3/c1-29(2)36-16-13-17-37(30(3)4)51(36)60-34-21-23-40-43(27-34)69-44-28-35(61-52-38(31(5)6)18-14-19-39(52)32(7)8)22-24-41(44)46(40)42-15-11-12-20-45(42)71(64,65)62-72(66,67)54-49(58)47(56)53(48(57)50(54)59)70-26-25-68-55(63)33(9)10/h11-24,27-32,60,62H,9,25-26H2,1-8,10H3/b61-35+
InChIKeyHIOBBLUOZRNBIW-HXSXNJIBSA-N
XLogP14.11
TPSA144.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.25
LogP ≤ 514.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate (CID 118638262) is 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSc1c(F)c(F)c(S(=O)(=O)NS(=O)(=O)c2ccccc2-c2c3cc/c(=N\c4c(C(C)C)cccc4C(C)C)cc-3oc3cc(Nc4c(C(C)C)cccc4C(C)C)ccc23)c(F)c1F.
What is the InChIKey of 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate?
The InChIKey is HIOBBLUOZRNBIW-HXSXNJIBSA-N. The full InChI is InChI=1S/C55H55F4N3O7S3/c1-29(2)36-16-13-17-37(30(3)4)51(36)60-34-21-23-40-43(27-34)69-44-28-35(61-52-38(31(5)6)18-14-19-39(52)32(7)8)22-24-41(44)46(40)42-15-11-12-20-45(42)71(64,65)62-72(66,67)54-49(58)47(56)53(48(57)50(54)59)70-26-25-68-55(63)33(9)10/h11-24,27-32,60,62H,9,25-26H2,1-8,10H3/b61-35+.
What are the key properties of 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate?
2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate has a molecular weight of 1042.25 g/mol, XLogP of 14.11, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118638262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).