N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide

C61H61N11O4S2 — CID 145471390

IUPACN-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(CNCc2ccccc2)cc1)N(CCCNc1nc2ccc(-c3ccnc(CNCc4ccc(S(=O)(=O)N(Cc5nc6ccccc6[nH]5)C5CCCc6cccnc65)cc4)c3)cc2[nH]1)Cc1ccccc1
InChIInChI=1S/C61H61N11O4S2/c73-77(74,52-26-21-45(22-27-52)39-62-38-44-12-3-1-4-13-44)71(42-47-14-5-2-6-15-47)35-11-33-66-61-69-56-30-25-49(37-57(56)70-61)50-31-34-64-51(36-50)41-63-40-46-23-28-53(29-24-46)78(75,76)72(43-59-67-54-18-7-8-19-55(54)68-59)58-20-9-16-48-17-10-32-65-60(48)58/h1-8,10,12-15,17-19,21-32,34,36-37,58,62-63H,9,11,16,20,33,35,38-43H2,(H,67,68)(H2,66,69,70)
InChIKeySQXZRGKTNBVHEN-UHFFFAOYSA-N
MW1076.37 g/mol
LogP10.44
Rot. Bonds23

About N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide

N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide (PubChem CID 145471390) has the molecular formula C61H61N11O4S2 and a molecular weight of 1076.37 g/mol. Its IUPAC name is N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide
PubChem CID145471390
Molecular FormulaC61H61N11O4S2
Molecular Weight1076.37 g/mol
Exact Mass1075.43
IUPAC NameN-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(CNCc2ccccc2)cc1)N(CCCNc1nc2ccc(-c3ccnc(CNCc4ccc(S(=O)(=O)N(Cc5nc6ccccc6[nH]5)C5CCCc6cccnc65)cc4)c3)cc2[nH]1)Cc1ccccc1
InChIInChI=1S/C61H61N11O4S2/c73-77(74,52-26-21-45(22-27-52)39-62-38-44-12-3-1-4-13-44)71(42-47-14-5-2-6-15-47)35-11-33-66-61-69-56-30-25-49(37-57(56)70-61)50-31-34-64-51(36-50)41-63-40-46-23-28-53(29-24-46)78(75,76)72(43-59-67-54-18-7-8-19-55(54)68-59)58-20-9-16-48-17-10-32-65-60(48)58/h1-8,10,12-15,17-19,21-32,34,36-37,58,62-63H,9,11,16,20,33,35,38-43H2,(H,67,68)(H2,66,69,70)
InChIKeySQXZRGKTNBVHEN-UHFFFAOYSA-N
XLogP10.44
TPSA193.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.37
LogP ≤ 510.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide?
The IUPAC name of N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide (CID 145471390) is N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide?
The canonical SMILES for N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide is O=S(=O)(c1ccc(CNCc2ccccc2)cc1)N(CCCNc1nc2ccc(-c3ccnc(CNCc4ccc(S(=O)(=O)N(Cc5nc6ccccc6[nH]5)C5CCCc6cccnc65)cc4)c3)cc2[nH]1)Cc1ccccc1.
What is the InChIKey of N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide?
The InChIKey is SQXZRGKTNBVHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61N11O4S2/c73-77(74,52-26-21-45(22-27-52)39-62-38-44-12-3-1-4-13-44)71(42-47-14-5-2-6-15-47)35-11-33-66-61-69-56-30-25-49(37-57(56)70-61)50-31-34-64-51(36-50)41-63-40-46-23-28-53(29-24-46)78(75,76)72(43-59-67-54-18-7-8-19-55(54)68-59)58-20-9-16-48-17-10-32-65-60(48)58/h1-8,10,12-15,17-19,21-32,34,36-37,58,62-63H,9,11,16,20,33,35,38-43H2,(H,67,68)(H2,66,69,70).
What are the key properties of N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide?
N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide has a molecular weight of 1076.37 g/mol, XLogP of 10.44, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[2-[[[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]-4-pyridinyl]-1H-benzimidazol-2-yl]amino]propyl]-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 145471390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).