3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide

C21H22F3N5O2S — CID 167308272

IUPAC3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(C(F)(F)F)cn2)c(-c2cn3c(n2)CC(C)(C)C3)c1
InChIInChI=1S/C21H22F3N5O2S/c1-20(2)9-19-28-17(11-29(19)12-20)15-8-14(32(30,31)25-3)5-6-16(15)27-18-7-4-13(10-26-18)21(22,23)24/h4-8,10-11,25H,9,12H2,1-3H3,(H,26,27)
InChIKeyDEXQPDBLBJYSCC-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.20
Rot. Bonds5

About 3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide

3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide (PubChem CID 167308272) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
PubChem CID167308272
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ccc(C(F)(F)F)cn2)c(-c2cn3c(n2)CC(C)(C)C3)c1
InChIInChI=1S/C21H22F3N5O2S/c1-20(2)9-19-28-17(11-29(19)12-20)15-8-14(32(30,31)25-3)5-6-16(15)27-18-7-4-13(10-26-18)21(22,23)24/h4-8,10-11,25H,9,12H2,1-3H3,(H,26,27)
InChIKeyDEXQPDBLBJYSCC-UHFFFAOYSA-N
XLogP4.20
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-N-methyl-4-[4-(trifluoromethyl)anilino]benzenesulfonamide
CID 167308173
N-[2-(1-methylimidazol-4-yl)-4-propan-2-ylsulfonylphenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 163393892
4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
CID 166161977
3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-N-methylbenzenesulfonamide
CID 167308072
5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyridine-3-sulfonamide
CID 171049359
N-methyl-3-(1-methylimidazol-4-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]benzenesulfonamide
CID 155342881
N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
CID 163393358
N-[2-(1-benzylimidazol-4-yl)-4-ethylsulfonylphenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 157460725
N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 171049351
N-methyl-3-[(6R)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 171049373
N-methyl-2-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]-3H-indole-5-sulfonamide
CID 171786919
3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-(3-fluorophenoxy)-N-methylbenzenesulfonamide
CID 171049336

Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide?
The IUPAC name of 3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide (CID 167308272) is 3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide.
What is the SMILES notation for 3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide?
The canonical SMILES for 3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2ccc(C(F)(F)F)cn2)c(-c2cn3c(n2)CC(C)(C)C3)c1.
What is the InChIKey of 3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide?
The InChIKey is DEXQPDBLBJYSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-20(2)9-19-28-17(11-29(19)12-20)15-8-14(32(30,31)25-3)5-6-16(15)27-18-7-4-13(10-26-18)21(22,23)24/h4-8,10-11,25H,9,12H2,1-3H3,(H,26,27).
What are the key properties of 3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide?
3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide has a molecular weight of 465.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide is sourced from PubChem (CID 167308272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).