4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine

C16H16F3N5O2S — CID 121397975

IUPAC4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine
SMILESCCS(=O)(=O)c1cc(N)c(N)cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C16H16F3N5O2S/c1-3-27(25,26)13-5-10(21)9(20)4-8(13)15-23-11-6-14(16(17,18)19)22-7-12(11)24(15)2/h4-7H,3,20-21H2,1-2H3
InChIKeyBJVZNVHQAAJXBO-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.61
Rot. Bonds3

About 4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine

4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine (PubChem CID 121397975) has the molecular formula C16H16F3N5O2S and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine
PubChem CID121397975
Molecular FormulaC16H16F3N5O2S
Molecular Weight399.40 g/mol
Exact Mass399.10
IUPAC Name4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine
SMILESCCS(=O)(=O)c1cc(N)c(N)cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C16H16F3N5O2S/c1-3-27(25,26)13-5-10(21)9(20)4-8(13)15-23-11-6-14(16(17,18)19)22-7-12(11)24(15)2/h4-7H,3,20-21H2,1-2H3
InChIKeyBJVZNVHQAAJXBO-UHFFFAOYSA-N
XLogP2.61
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,4-Diaminopyrimidine-based antagonist, 7
CID 11846463
6-ethylsulfonyl-2-(2-phenyl-4-pyridinyl)-1H-benzimidazole
CID 70697155
1-Isopropyl-7-(methylsulfonyl)-2-(4-(trifluoromethyl)pyrimidin-2-yl)-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine
CID 89815984
6-ethylsulfonyl-2-(4-phenyl-2-pyridinyl)-1H-benzimidazole
CID 70684603
2-Tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole
CID 90654968
{3-[1-(4-Methanesulfonyl-phenyl)-4-trifluoromethyl-1H-imidazol-2-yl]-phenyl}-methyl-amine
CID 10620694
2-(6-(2-fluorophenyl)pyridin-3-yl)-6-(methylsulfonyl)-1H-benzo[d]imidazole
CID 44465737
2-[5-(2-Fluorophenyl)pyridin-2-yl]-6-(methylsulfonyl)-1H-benzimidazole
CID 44465738
2-[4-(Benzylsulphonyl)anilino]-4-(1-isopropyl-2-methylimidazol-5-yl)pyrimidine
CID 44589042
6-(methylsulfonyl)-2-(2-phenylpyrimidin-5-yl)-1H-benzo[d]imidazole
CID 52945299
2-Tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole
CID 57392500
(R)-N-(1-(1-ethyl-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)ethyl)pyridine-3-sulfonamide
CID 59177057

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine?
The IUPAC name of 4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine (CID 121397975) is 4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine?
The canonical SMILES for 4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine is CCS(=O)(=O)c1cc(N)c(N)cc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine?
The InChIKey is BJVZNVHQAAJXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2S/c1-3-27(25,26)13-5-10(21)9(20)4-8(13)15-23-11-6-14(16(17,18)19)22-7-12(11)24(15)2/h4-7H,3,20-21H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine?
4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine has a molecular weight of 399.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]benzene-1,2-diamine is sourced from PubChem (CID 121397975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).