N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide

C18H18F3N3O2S — CID 1476366

IUPACN-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1cccc(Cn2cnc3c(NS(=O)(=O)C(F)(F)F)c(C)c(C)cc32)c1
InChIInChI=1S/C18H18F3N3O2S/c1-11-5-4-6-14(7-11)9-24-10-22-17-15(24)8-12(2)13(3)16(17)23-27(25,26)18(19,20)21/h4-8,10,23H,9H2,1-3H3
InChIKeyAQNSDIMSFNACIE-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.27
Rot. Bonds4

About N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide

N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 1476366) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID1476366
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC NameN-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1cccc(Cn2cnc3c(NS(=O)(=O)C(F)(F)F)c(C)c(C)cc32)c1
InChIInChI=1S/C18H18F3N3O2S/c1-11-5-4-6-14(7-11)9-24-10-22-17-15(24)8-12(2)13(3)16(17)23-27(25,26)18(19,20)21/h4-8,10,23H,9H2,1-3H3
InChIKeyAQNSDIMSFNACIE-UHFFFAOYSA-N
XLogP4.27
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-4-fluorobenzenesulfonamide
CID 1476323
2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide
CID 3512894
1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
CID 115543177
3,5-dichloro-N-[1-[(4-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide
CID 1479149
4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide
CID 1479134
N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]-2-methylpropanamide
CID 59172184
N-(5,6-dimethyl-1-propylbenzimidazol-4-yl)-4-methoxybenzenesulfonamide
CID 1476367
2-methylpropane;1,1,1-trifluoro-N-(3-methylphenyl)methanesulfonamide
CID 142166651
3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026390
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
1-(2,3-dimethylphenyl)-5-[(3-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243818
N,4-dimethyl-1-[(3-methylphenyl)methyl]imidazol-2-amine
CID 106563226

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide (CID 1476366) is N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide is Cc1cccc(Cn2cnc3c(NS(=O)(=O)C(F)(F)F)c(C)c(C)cc32)c1.
What is the InChIKey of N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is AQNSDIMSFNACIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c1-11-5-4-6-14(7-11)9-24-10-22-17-15(24)8-12(2)13(3)16(17)23-27(25,26)18(19,20)21/h4-8,10,23H,9H2,1-3H3.
What are the key properties of N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide?
N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 397.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 1476366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).