2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide

C20H14F4N4O2S — CID 144901772

IUPAC2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide
SMILESO=S(Nc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1)c1ccccc1F
InChIInChI=1S/C20H14F4N4O2S/c21-15-3-1-2-4-18(15)31(29)28-13-7-10-16-17(11-13)27-19(26-16)25-12-5-8-14(9-6-12)30-20(22,23)24/h1-11,28H,(H2,25,26,27)
InChIKeyZRRZJHQTYSESOO-UHFFFAOYSA-N
MW450.42 g/mol
LogP5.48
Rot. Bonds6

About 2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide

2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide (PubChem CID 144901772) has the molecular formula C20H14F4N4O2S and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide
PubChem CID144901772
Molecular FormulaC20H14F4N4O2S
Molecular Weight450.42 g/mol
Exact Mass450.08
IUPAC Name2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide
SMILESO=S(Nc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1)c1ccccc1F
InChIInChI=1S/C20H14F4N4O2S/c21-15-3-1-2-4-18(15)31(29)28-13-7-10-16-17(11-13)27-19(26-16)25-12-5-8-14(9-6-12)30-20(22,23)24/h1-11,28H,(H2,25,26,27)
InChIKeyZRRZJHQTYSESOO-UHFFFAOYSA-N
XLogP5.48
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
CID 145066753
piperidin-1-yl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]methanone
CID 155001431
1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
CID 144901716
methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate
CID 123680659
N-cyclopropyl-2-[[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]oxy]acetamide
CID 144901895
1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine
CID 144901556
1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate
CID 144901854
4-hydroxy-2-[4-(trifluoromethoxy)anilino]-1H-pyrimidin-6-one
CID 139976239
6-[2-(4-methoxyanilino)-3H-benzimidazol-5-yl]-N-(4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 14666426
1-N,4-N-bis(6-chloro-1H-benzimidazol-2-yl)benzene-1,4-diamine
CID 14688884
N-[2-chloro-5-(difluoromethyl)phenyl]-2-[[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]oxy]acetamide
CID 123852648
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide?
The IUPAC name of 2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide (CID 144901772) is 2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide.
What is the SMILES notation for 2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide?
The canonical SMILES for 2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide is O=S(Nc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide?
The InChIKey is ZRRZJHQTYSESOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O2S/c21-15-3-1-2-4-18(15)31(29)28-13-7-10-16-17(11-13)27-19(26-16)25-12-5-8-14(9-6-12)30-20(22,23)24/h1-11,28H,(H2,25,26,27).
What are the key properties of 2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide?
2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide has a molecular weight of 450.42 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzenesulfinamide is sourced from PubChem (CID 144901772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).