3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide

C21H33N5O3S — CID 43064901

IUPAC3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide
SMILESCCC(CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)N1CCCC1
InChIInChI=1S/C21H33N5O3S/c1-5-16(26-12-6-7-13-26)15-22-21(27)11-10-20-23-18-14-17(30(28,29)24(2)3)8-9-19(18)25(20)4/h8-9,14,16H,5-7,10-13,15H2,1-4H3,(H,22,27)
InChIKeyFUVONXKIEUZFPN-UHFFFAOYSA-N
MW435.59 g/mol
LogP1.75
Rot. Bonds9

About 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide

3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide (PubChem CID 43064901) has the molecular formula C21H33N5O3S and a molecular weight of 435.59 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide
PubChem CID43064901
Molecular FormulaC21H33N5O3S
Molecular Weight435.59 g/mol
Exact Mass435.23
IUPAC Name3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide
SMILESCCC(CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)N1CCCC1
InChIInChI=1S/C21H33N5O3S/c1-5-16(26-12-6-7-13-26)15-22-21(27)11-10-20-23-18-14-17(30(28,29)24(2)3)8-9-19(18)25(20)4/h8-9,14,16H,5-7,10-13,15H2,1-4H3,(H,22,27)
InChIKeyFUVONXKIEUZFPN-UHFFFAOYSA-N
XLogP1.75
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide (CID 43064901) is 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide is CCC(CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)N1CCCC1.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide?
The InChIKey is FUVONXKIEUZFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3S/c1-5-16(26-12-6-7-13-26)15-22-21(27)11-10-20-23-18-14-17(30(28,29)24(2)3)8-9-19(18)25(20)4/h8-9,14,16H,5-7,10-13,15H2,1-4H3,(H,22,27).
What are the key properties of 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide?
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide has a molecular weight of 435.59 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide is sourced from PubChem (CID 43064901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).