3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide

C21H23F3N4O4S — CID 53005752

IUPAC3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCn2c(C(F)(F)F)nc3cc(S(=O)(=O)N(C)C)ccc32)cc1
InChIInChI=1S/C21H23F3N4O4S/c1-4-32-15-7-5-14(6-8-15)25-19(29)11-12-28-18-10-9-16(33(30,31)27(2)3)13-17(18)26-20(28)21(22,23)24/h5-10,13H,4,11-12H2,1-3H3,(H,25,29)
InChIKeyWVNMKVKLMQQTPB-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.73
Rot. Bonds8

About 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide

3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide (PubChem CID 53005752) has the molecular formula C21H23F3N4O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide
PubChem CID53005752
Molecular FormulaC21H23F3N4O4S
Molecular Weight484.50 g/mol
Exact Mass484.14
IUPAC Name3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCn2c(C(F)(F)F)nc3cc(S(=O)(=O)N(C)C)ccc32)cc1
InChIInChI=1S/C21H23F3N4O4S/c1-4-32-15-7-5-14(6-8-15)25-19(29)11-12-28-18-10-9-16(33(30,31)27(2)3)13-17(18)26-20(28)21(22,23)24/h5-10,13H,4,11-12H2,1-3H3,(H,25,29)
InChIKeyWVNMKVKLMQQTPB-UHFFFAOYSA-N
XLogP3.73
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide (CID 53005752) is 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)CCn2c(C(F)(F)F)nc3cc(S(=O)(=O)N(C)C)ccc32)cc1.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide?
The InChIKey is WVNMKVKLMQQTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4S/c1-4-32-15-7-5-14(6-8-15)25-19(29)11-12-28-18-10-9-16(33(30,31)27(2)3)13-17(18)26-20(28)21(22,23)24/h5-10,13H,4,11-12H2,1-3H3,(H,25,29).
What are the key properties of 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide?
3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide has a molecular weight of 484.50 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 53005752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).