N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide

C21H25N5O3S — CID 112791035

IUPACN-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C21H25N5O3S/c1-25(2)30(28,29)15-9-10-19(26-11-5-6-12-26)16(13-15)21(27)22-14-20-23-17-7-3-4-8-18(17)24-20/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyZGBPDMXAGCIDBQ-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.34
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide

N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 112791035) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID112791035
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C21H25N5O3S/c1-25(2)30(28,29)15-9-10-19(26-11-5-6-12-26)16(13-15)21(27)22-14-20-23-17-7-3-4-8-18(17)24-20/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyZGBPDMXAGCIDBQ-UHFFFAOYSA-N
XLogP2.34
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(dimethylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 26880620
N-(2-aminoethyl)-5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzamide
CID 119384344
5-(dimethylsulfamoyl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 55964496
N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 112765302
(4-oxo-3H-quinazolin-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 135901470
N-(1H-benzimidazol-2-ylmethyl)-2-piperidin-1-ylsulfonylbenzamide
CID 71904706
5-(dimethylsulfamoyl)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 29198666
5-(dimethylsulfamoyl)-N-[2-(methylamino)propyl]-2-pyrrolidin-1-ylbenzamide;hydrochloride
CID 120833091
5-(dimethylsulfamoyl)-2-pyrrolidin-1-yl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55971669
N-(1H-benzimidazol-2-ylmethyl)-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 51191763
5-(dimethylsulfamoyl)-N-[3-(2-fluoro-N-methylanilino)propyl]-2-pyrrolidin-1-ylbenzamide
CID 55908803
5-(dimethylsulfamoyl)-2-piperidin-1-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55732152

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide (CID 112791035) is N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide is CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is ZGBPDMXAGCIDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-25(2)30(28,29)15-9-10-19(26-11-5-6-12-26)16(13-15)21(27)22-14-20-23-17-7-3-4-8-18(17)24-20/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,22,27)(H,23,24).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 427.53 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 112791035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).