N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide

C18H17F3N4O2S — CID 157442155

IUPACN-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cc2ccc(C(F)(F)F)cn2)c(-c2cn(C)cn2)c1
InChIInChI=1S/C18H17F3N4O2S/c1-22-28(26,27)15-6-3-12(16(8-15)17-10-25(2)11-24-17)7-14-5-4-13(9-23-14)18(19,20)21/h3-6,8-11,22H,7H2,1-2H3
InChIKeyBRUJNUVTPGADPJ-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.00
Rot. Bonds5

About N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide

N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide (PubChem CID 157442155) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide
PubChem CID157442155
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC NameN-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cc2ccc(C(F)(F)F)cn2)c(-c2cn(C)cn2)c1
InChIInChI=1S/C18H17F3N4O2S/c1-22-28(26,27)15-6-3-12(16(8-15)17-10-25(2)11-24-17)7-14-5-4-13(9-23-14)18(19,20)21/h3-6,8-11,22H,7H2,1-2H3
InChIKeyBRUJNUVTPGADPJ-UHFFFAOYSA-N
XLogP3.00
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Methyl-3-(1-methyl-1H-imidazol-4-yl)-4-((4-(trifluoromethyl)phenyl)amino)benzenesulfonamide
CID 137534047
N-methyl-3-(1-methyl-1H-imidazol-4-yl)-4-(((4-(trifluoromethyl)phenyl)methyl)amino)benzene-1-sulfonamide
CID 155342988
tert-Butylphenyl imidazolylphenyl sulfonamide
CID 3792751
US9656955, Example 351
CID 86295652
3-(imidazo[1,2-a]pyridin-2-yl)-N,N-dimethylbenzenesulfonamide
CID 664793
7-Methyl-2-[3-(pyrrolidin-1-ylsulfonyl)phenyl]imidazo[1,2-a]pyridine
CID 941841
4-(2-Pyridin-3-yl-4-trifluoromethyl-imidazol-1-yl)-benzenesulfonamide
CID 9799387
4-[2-(5-Methyl-pyridin-3-yl)-4-trifluoromethyl-imidazol-1-yl]-benzenesulfonamide
CID 9842937
4-(2-p-Tolyl-4-trifluoromethyl-imidazol-1-yl)-benzenesulfonamide
CID 10134425
4-(2-m-Tolyl-4-trifluoromethyl-imidazol-1-yl)-benzenesulfonamide
CID 10134426
4-(2-Phenyl-4-trifluoromethyl-imidazol-1-yl)-benzenesulfonamide
CID 10155819
4-[2-(4-Methyl-pyridin-2-yl)-4-trifluoromethyl-imidazol-1-yl]-benzenesulfonamide
CID 10156720

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide (CID 157442155) is N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(Cc2ccc(C(F)(F)F)cn2)c(-c2cn(C)cn2)c1.
What is the InChIKey of N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is BRUJNUVTPGADPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-22-28(26,27)15-6-3-12(16(8-15)17-10-25(2)11-24-17)7-14-5-4-13(9-23-14)18(19,20)21/h3-6,8-11,22H,7H2,1-2H3.
What are the key properties of N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide?
N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 410.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 157442155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).