4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide

C44H43N7O5S2 — CID 145471361

IUPAC4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide
SMILESCCNCc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cccc(-c3ccnc(CNC(=O)c4ccc(S(=O)(=O)NCc5nc6ccccc6[nH]5)cc4)c3)c2)cc1
InChIInChI=1S/C44H43N7O5S2/c1-2-45-27-32-15-19-40(20-16-32)58(55,56)51(30-33-9-4-3-5-10-33)31-34-11-8-12-36(25-34)37-23-24-46-38(26-37)28-47-44(52)35-17-21-39(22-18-35)57(53,54)48-29-43-49-41-13-6-7-14-42(41)50-43/h3-26,45,48H,2,27-31H2,1H3,(H,47,52)(H,49,50)
InChIKeyAZRLIWGGCGFLOI-UHFFFAOYSA-N
MW814.01 g/mol
LogP6.53
Rot. Bonds17

About 4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide

4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide (PubChem CID 145471361) has the molecular formula C44H43N7O5S2 and a molecular weight of 814.01 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide
PubChem CID145471361
Molecular FormulaC44H43N7O5S2
Molecular Weight814.01 g/mol
Exact Mass813.28
IUPAC Name4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide
SMILESCCNCc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cccc(-c3ccnc(CNC(=O)c4ccc(S(=O)(=O)NCc5nc6ccccc6[nH]5)cc4)c3)c2)cc1
InChIInChI=1S/C44H43N7O5S2/c1-2-45-27-32-15-19-40(20-16-32)58(55,56)51(30-33-9-4-3-5-10-33)31-34-11-8-12-36(25-34)37-23-24-46-38(26-37)28-47-44(52)35-17-21-39(22-18-35)57(53,54)48-29-43-49-41-13-6-7-14-42(41)50-43/h3-26,45,48H,2,27-31H2,1H3,(H,47,52)(H,49,50)
InChIKeyAZRLIWGGCGFLOI-UHFFFAOYSA-N
XLogP6.53
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.01
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide (CID 145471361) is 4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide is CCNCc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cccc(-c3ccnc(CNC(=O)c4ccc(S(=O)(=O)NCc5nc6ccccc6[nH]5)cc4)c3)c2)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide?
The InChIKey is AZRLIWGGCGFLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N7O5S2/c1-2-45-27-32-15-19-40(20-16-32)58(55,56)51(30-33-9-4-3-5-10-33)31-34-11-8-12-36(25-34)37-23-24-46-38(26-37)28-47-44(52)35-17-21-39(22-18-35)57(53,54)48-29-43-49-41-13-6-7-14-42(41)50-43/h3-26,45,48H,2,27-31H2,1H3,(H,47,52)(H,49,50).
What are the key properties of 4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide?
4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide has a molecular weight of 814.01 g/mol, XLogP of 6.53, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-[[4-[3-[[benzyl-[4-(ethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]-2-pyridinyl]methyl]benzamide is sourced from PubChem (CID 145471361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).