N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide

C18H17F4N3O2S — CID 175581112

IUPACN-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide
SMILESCCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc2ncn(C)c2c1
InChIInChI=1S/C18H17F4N3O2S/c1-3-25(17(18(20,21)22)12-4-6-13(19)7-5-12)28(26,27)14-8-9-15-16(10-14)24(2)11-23-15/h4-11,17H,3H2,1-2H3
InChIKeyCOLDJMKGXKMTGV-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.03
Rot. Bonds5

About N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide

N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide (PubChem CID 175581112) has the molecular formula C18H17F4N3O2S and a molecular weight of 415.41 g/mol. Its IUPAC name is N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide
PubChem CID175581112
Molecular FormulaC18H17F4N3O2S
Molecular Weight415.41 g/mol
Exact Mass415.10
IUPAC NameN-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide
SMILESCCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc2ncn(C)c2c1
InChIInChI=1S/C18H17F4N3O2S/c1-3-25(17(18(20,21)22)12-4-6-13(19)7-5-12)28(26,27)14-8-9-15-16(10-14)24(2)11-23-15/h4-11,17H,3H2,1-2H3
InChIKeyCOLDJMKGXKMTGV-UHFFFAOYSA-N
XLogP4.03
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide?
The IUPAC name of N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide (CID 175581112) is N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide is CCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc2ncn(C)c2c1.
What is the InChIKey of N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide?
The InChIKey is COLDJMKGXKMTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O2S/c1-3-25(17(18(20,21)22)12-4-6-13(19)7-5-12)28(26,27)14-8-9-15-16(10-14)24(2)11-23-15/h4-11,17H,3H2,1-2H3.
What are the key properties of N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide?
N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide has a molecular weight of 415.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 175581112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).