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

C18H18F3N5O2S — CID 163393358

IUPACN-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)cc2C)c(-c2cn(C)cn2)c1
InChIInChI=1S/C18H18F3N5O2S/c1-11-6-12(18(19,20)21)8-23-17(11)25-15-5-4-13(29(27,28)22-2)7-14(15)16-9-26(3)10-24-16/h4-10,22H,1-3H3,(H,23,25)
InChIKeyQLWPMNVYQBYJJX-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.46
Rot. Bonds5

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

N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide (PubChem CID 163393358) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
PubChem CID163393358
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC NameN-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)cc2C)c(-c2cn(C)cn2)c1
InChIInChI=1S/C18H18F3N5O2S/c1-11-6-12(18(19,20)21)8-23-17(11)25-15-5-4-13(29(27,28)22-2)7-14(15)16-9-26(3)10-24-16/h4-10,22H,1-3H3,(H,23,25)
InChIKeyQLWPMNVYQBYJJX-UHFFFAOYSA-N
XLogP3.46
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-3-(1-methylimidazol-4-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]benzenesulfonamide
CID 155342881
4-[[5-[cyclopropyloxy(difluoro)methyl]-2-pyridinyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
CID 166161977
N-[2-(1-methylimidazol-4-yl)-4-propan-2-ylsulfonylphenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 163393892
4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 159363476
N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide
CID 155342859
4-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]amino]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
CID 155366734
N-methyl-3-(1-methylimidazol-4-yl)-4-[(4-methylphenyl)methyl]benzenesulfonamide
CID 163534192
N-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylethyl]amino]benzenesulfonamide
CID 155342787
N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 155342855
3-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-2-yl)-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
CID 167308272
1-(4-tert-butylphenyl)-N-methyl-3-(1-methylimidazol-4-yl)indole-5-sulfonamide
CID 171514607
N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
CID 158234105

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide (CID 163393358) is N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)cc2C)c(-c2cn(C)cn2)c1.
What is the InChIKey of N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide?
The InChIKey is QLWPMNVYQBYJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-11-6-12(18(19,20)21)8-23-17(11)25-15-5-4-13(29(27,28)22-2)7-14(15)16-9-26(3)10-24-16/h4-10,22H,1-3H3,(H,23,25).
What are the key properties of N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide?
N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide has a molecular weight of 425.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide is sourced from PubChem (CID 163393358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).