5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

C19H19F3N4O3S — CID 53092063

IUPAC5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H19F3N4O3S/c1-12-9-15-16(24-18(27)23-15)11-17(12)30(28,29)26-7-5-25(6-8-26)14-4-2-3-13(10-14)19(20,21)22/h2-4,9-11H,5-8H2,1H3,(H2,23,24,27)
InChIKeyZXOQNNFNSJQPTJ-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.69
Rot. Bonds3

About 5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 53092063) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is 5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID53092063
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H19F3N4O3S/c1-12-9-15-16(24-18(27)23-15)11-17(12)30(28,29)26-7-5-25(6-8-26)14-4-2-3-13(10-14)19(20,21)22/h2-4,9-11H,5-8H2,1H3,(H2,23,24,27)
InChIKeyZXOQNNFNSJQPTJ-UHFFFAOYSA-N
XLogP2.69
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,1,3,6-tetramethyl-2-oxo-N-phenyl-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 5300967
N-(3,4-dimethylphenyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 2990488
N-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 53092093
1,3-dimethyl-2-oxo-N-(2-phenylethyl)-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 974153
5-(3,4-dihydro-1(2H)-quinolinylsulfonyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one
CID 1247966
1-(3-(4-Isopropylpiperazin-1-ylsulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24895838
1-(4-(4-Isopropylpiperazin-1-ylsulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24895839
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886452
N-benzyl-N,1,3-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 701131
1-[3-(Diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4094710
1-[5-(Diethylsulfamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)urea
CID 4827293
1-[5-(Diethylsulfamoyl)-2-(4-methyl-1-piperazinyl)phenyl]-3-(2-fluorophenyl)urea
CID 16232432

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 53092063) is 5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZXOQNNFNSJQPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-12-9-15-16(24-18(27)23-15)11-17(12)30(28,29)26-7-5-25(6-8-26)14-4-2-3-13(10-14)19(20,21)22/h2-4,9-11H,5-8H2,1H3,(H2,23,24,27).
What are the key properties of 5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 440.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 53092063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).