N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

C31H46N6O3S — CID 59695186

IUPACN,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1ccc2nc(Nc3ccc(S(=O)(=O)NC)cc3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C31H46N6O3S/c1-4-6-21-36(22-7-5-2)30(38)25-12-17-28-29(24-25)37(23-11-20-35-18-9-8-10-19-35)31(34-28)33-26-13-15-27(16-14-26)41(39,40)32-3/h12-17,24,32H,4-11,18-23H2,1-3H3,(H,33,34)
InChIKeySSKMDJAFRIYIME-UHFFFAOYSA-N
MW582.82 g/mol
LogP5.61
Rot. Bonds15

About N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 59695186) has the molecular formula C31H46N6O3S and a molecular weight of 582.82 g/mol. Its IUPAC name is N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
PubChem CID59695186
Molecular FormulaC31H46N6O3S
Molecular Weight582.82 g/mol
Exact Mass582.34
IUPAC NameN,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1ccc2nc(Nc3ccc(S(=O)(=O)NC)cc3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C31H46N6O3S/c1-4-6-21-36(22-7-5-2)30(38)25-12-17-28-29(24-25)37(23-11-20-35-18-9-8-10-19-35)31(34-28)33-26-13-15-27(16-14-26)41(39,40)32-3/h12-17,24,32H,4-11,18-23H2,1-3H3,(H,33,34)
InChIKeySSKMDJAFRIYIME-UHFFFAOYSA-N
XLogP5.61
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 59695186) is N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is CCCCN(CCCC)C(=O)c1ccc2nc(Nc3ccc(S(=O)(=O)NC)cc3)n(CCCN3CCCCC3)c2c1.
What is the InChIKey of N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is SSKMDJAFRIYIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O3S/c1-4-6-21-36(22-7-5-2)30(38)25-12-17-28-29(24-25)37(23-11-20-35-18-9-8-10-19-35)31(34-28)33-26-13-15-27(16-14-26)41(39,40)32-3/h12-17,24,32H,4-11,18-23H2,1-3H3,(H,33,34).
What are the key properties of N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 582.82 g/mol, XLogP of 5.61, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-[4-(methylsulfamoyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 59695186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).