N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide

C59H52N10O4S2 — CID 145471513

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(CNCc2ccccn2)cc1)N(Cc1cccc(-c2cccc(CNCc3ccc(S(=O)(=O)N(Cc4nc5ccccc5[nH]4)c4cccc5cccnc45)cc3)c2)c1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C59H52N10O4S2/c70-74(71,50-27-23-43(24-28-50)36-61-38-49-17-5-6-31-62-49)68(40-57-64-52-18-1-2-19-53(52)65-57)39-45-12-8-15-48(34-45)47-14-7-11-44(33-47)37-60-35-42-25-29-51(30-26-42)75(72,73)69(41-58-66-54-20-3-4-21-55(54)67-58)56-22-9-13-46-16-10-32-63-59(46)56/h1-34,60-61H,35-41H2,(H,64,65)(H,66,67)
InChIKeyNGPGCCSRPREUGM-UHFFFAOYSA-N
MW1029.27 g/mol
LogP10.42
Rot. Bonds20

About N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide

N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide (PubChem CID 145471513) has the molecular formula C59H52N10O4S2 and a molecular weight of 1029.27 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide
PubChem CID145471513
Molecular FormulaC59H52N10O4S2
Molecular Weight1029.27 g/mol
Exact Mass1028.36
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(CNCc2ccccn2)cc1)N(Cc1cccc(-c2cccc(CNCc3ccc(S(=O)(=O)N(Cc4nc5ccccc5[nH]4)c4cccc5cccnc45)cc3)c2)c1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C59H52N10O4S2/c70-74(71,50-27-23-43(24-28-50)36-61-38-49-17-5-6-31-62-49)68(40-57-64-52-18-1-2-19-53(52)65-57)39-45-12-8-15-48(34-45)47-14-7-11-44(33-47)37-60-35-42-25-29-51(30-26-42)75(72,73)69(41-58-66-54-20-3-4-21-55(54)67-58)56-22-9-13-46-16-10-32-63-59(46)56/h1-34,60-61H,35-41H2,(H,64,65)(H,66,67)
InChIKeyNGPGCCSRPREUGM-UHFFFAOYSA-N
XLogP10.42
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.27
LogP ≤ 510.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide (CID 145471513) is N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide is O=S(=O)(c1ccc(CNCc2ccccn2)cc1)N(Cc1cccc(-c2cccc(CNCc3ccc(S(=O)(=O)N(Cc4nc5ccccc5[nH]4)c4cccc5cccnc45)cc3)c2)c1)Cc1nc2ccccc2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide?
The InChIKey is NGPGCCSRPREUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52N10O4S2/c70-74(71,50-27-23-43(24-28-50)36-61-38-49-17-5-6-31-62-49)68(40-57-64-52-18-1-2-19-53(52)65-57)39-45-12-8-15-48(34-45)47-14-7-11-44(33-47)37-60-35-42-25-29-51(30-26-42)75(72,73)69(41-58-66-54-20-3-4-21-55(54)67-58)56-22-9-13-46-16-10-32-63-59(46)56/h1-34,60-61H,35-41H2,(H,64,65)(H,66,67).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide?
N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide has a molecular weight of 1029.27 g/mol, XLogP of 10.42, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[3-[[[4-[1H-benzimidazol-2-ylmethyl(quinolin-8-yl)sulfamoyl]phenyl]methylamino]methyl]phenyl]phenyl]methyl]-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 145471513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).