2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide

C21H16F2N4O2S — CID 112791220

IUPAC2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
SMILESO=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C21H16F2N4O2S/c22-20(23)30-14-8-5-12(6-9-14)24-16-4-2-1-3-15(16)19(28)25-13-7-10-17-18(11-13)27-21(29)26-17/h1-11,20,24H,(H,25,28)(H2,26,27,29)
InChIKeyKPSCKISLFAYPHQ-UHFFFAOYSA-N
MW426.45 g/mol
LogP5.17
Rot. Bonds6

About 2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide

2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide (PubChem CID 112791220) has the molecular formula C21H16F2N4O2S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
PubChem CID112791220
Molecular FormulaC21H16F2N4O2S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
SMILESO=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C21H16F2N4O2S/c22-20(23)30-14-8-5-12(6-9-14)24-16-4-2-1-3-15(16)19(28)25-13-7-10-17-18(11-13)27-21(29)26-17/h1-11,20,24H,(H,25,28)(H2,26,27,29)
InChIKeyKPSCKISLFAYPHQ-UHFFFAOYSA-N
XLogP5.17
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(difluoromethylsulfanyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 24624739
2-[4-(difluoromethylsulfanyl)anilino]-N-[2-(difluoromethylsulfanyl)phenyl]benzamide
CID 21179535
2-[4-(difluoromethylsulfanyl)anilino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2321982
2-[4-(difluoromethylsulfanyl)anilino]-N-[3-(methylcarbamoyl)phenyl]benzamide
CID 112767366
2-ethylsulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 24624741
2-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydrobenzimidazole-5-carboxamide
CID 59347105
2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide
CID 112812209
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-piperazin-1-ylmethanone
CID 1182724
2,2-difluoro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 103605142
N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide
CID 112767631
2-[4-(difluoromethylsulfanyl)anilino]-N-(pyridin-2-ylmethyl)benzamide
CID 25469086
azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone
CID 2313407

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide?
The IUPAC name of 2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide (CID 112791220) is 2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide.
What is the SMILES notation for 2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide?
The canonical SMILES for 2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide is O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide?
The InChIKey is KPSCKISLFAYPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S/c22-20(23)30-14-8-5-12(6-9-14)24-16-4-2-1-3-15(16)19(28)25-13-7-10-17-18(11-13)27-21(29)26-17/h1-11,20,24H,(H,25,28)(H2,26,27,29).
What are the key properties of 2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide?
2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide has a molecular weight of 426.45 g/mol, XLogP of 5.17, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfanyl)anilino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide is sourced from PubChem (CID 112791220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).