1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide

C57H56FN5O8S4 — CID 135230160

IUPAC1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc(-c3ccc(CN(Cc4ccccc4F)S(=O)(=O)c4ccc(S(=O)(=O)N(CC)Cc5ccccc5)cc4)cc3)ccn2)cc1
InChIInChI=1S/C57H56FN5O8S4/c1-3-60(39-45-16-8-5-9-17-45)72(64,65)53-28-32-55(33-29-53)74(68,69)62(43-51-22-14-15-23-57(51)58)42-48-24-26-49(27-25-48)50-36-37-59-52(38-50)44-63(41-47-20-12-7-13-21-47)75(70,71)56-34-30-54(31-35-56)73(66,67)61(4-2)40-46-18-10-6-11-19-46/h5-38H,3-4,39-44H2,1-2H3
InChIKeyXCYSCAGDONJJNX-UHFFFAOYSA-N
MW1086.37 g/mol
LogP10.09
Rot. Bonds23

About 1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide

1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide (PubChem CID 135230160) has the molecular formula C57H56FN5O8S4 and a molecular weight of 1086.37 g/mol. Its IUPAC name is 1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide
PubChem CID135230160
Molecular FormulaC57H56FN5O8S4
Molecular Weight1086.37 g/mol
Exact Mass1085.30
IUPAC Name1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc(-c3ccc(CN(Cc4ccccc4F)S(=O)(=O)c4ccc(S(=O)(=O)N(CC)Cc5ccccc5)cc4)cc3)ccn2)cc1
InChIInChI=1S/C57H56FN5O8S4/c1-3-60(39-45-16-8-5-9-17-45)72(64,65)53-28-32-55(33-29-53)74(68,69)62(43-51-22-14-15-23-57(51)58)42-48-24-26-49(27-25-48)50-36-37-59-52(38-50)44-63(41-47-20-12-7-13-21-47)75(70,71)56-34-30-54(31-35-56)73(66,67)61(4-2)40-46-18-10-6-11-19-46/h5-38H,3-4,39-44H2,1-2H3
InChIKeyXCYSCAGDONJJNX-UHFFFAOYSA-N
XLogP10.09
TPSA162.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.37
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide (CID 135230160) is 1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc(-c3ccc(CN(Cc4ccccc4F)S(=O)(=O)c4ccc(S(=O)(=O)N(CC)Cc5ccccc5)cc4)cc3)ccn2)cc1.
What is the InChIKey of 1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide?
The InChIKey is XCYSCAGDONJJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56FN5O8S4/c1-3-60(39-45-16-8-5-9-17-45)72(64,65)53-28-32-55(33-29-53)74(68,69)62(43-51-22-14-15-23-57(51)58)42-48-24-26-49(27-25-48)50-36-37-59-52(38-50)44-63(41-47-20-12-7-13-21-47)75(70,71)56-34-30-54(31-35-56)73(66,67)61(4-2)40-46-18-10-6-11-19-46/h5-38H,3-4,39-44H2,1-2H3.
What are the key properties of 1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide?
1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide has a molecular weight of 1086.37 g/mol, XLogP of 10.09, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 135230160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).