3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

C18H22F3N7O3S — CID 55561453

IUPAC3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1n[nH]c(C(F)(F)F)n1)n2C
InChIInChI=1S/C18H22F3N7O3S/c1-4-28(5-2)32(30,31)11-6-7-13-12(10-11)22-14(27(13)3)8-9-15(29)23-17-24-16(25-26-17)18(19,20)21/h6-7,10H,4-5,8-9H2,1-3H3,(H2,23,24,25,26,29)
InChIKeyZZSKYDXPDJNNJK-UHFFFAOYSA-N
MW473.48 g/mol
LogP2.31
Rot. Bonds8

About 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 55561453) has the molecular formula C18H22F3N7O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID55561453
Molecular FormulaC18H22F3N7O3S
Molecular Weight473.48 g/mol
Exact Mass473.15
IUPAC Name3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1n[nH]c(C(F)(F)F)n1)n2C
InChIInChI=1S/C18H22F3N7O3S/c1-4-28(5-2)32(30,31)11-6-7-13-12(10-11)22-14(27(13)3)8-9-15(29)23-17-24-16(25-26-17)18(19,20)21/h6-7,10H,4-5,8-9H2,1-3H3,(H2,23,24,25,26,29)
InChIKeyZZSKYDXPDJNNJK-UHFFFAOYSA-N
XLogP2.31
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (CID 55561453) is 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1n[nH]c(C(F)(F)F)n1)n2C.
What is the InChIKey of 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is ZZSKYDXPDJNNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O3S/c1-4-28(5-2)32(30,31)11-6-7-13-12(10-11)22-14(27(13)3)8-9-15(29)23-17-24-16(25-26-17)18(19,20)21/h6-7,10H,4-5,8-9H2,1-3H3,(H2,23,24,25,26,29).
What are the key properties of 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 473.48 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 55561453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).