5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

C19H21BrN4O3S — CID 53092228

IUPAC5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3cc4[nH]c(=O)[nH]c4cc3Br)CC2)c1
InChIInChI=1S/C19H21BrN4O3S/c1-12-3-4-13(2)17(9-12)23-5-7-24(8-6-23)28(26,27)18-11-16-15(10-14(18)20)21-19(25)22-16/h3-4,9-11H,5-8H2,1-2H3,(H2,21,22,25)
InChIKeyNKUYJJJWVPHBTH-UHFFFAOYSA-N
MW465.37 g/mol
LogP2.75
Rot. Bonds3

About 5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 53092228) has the molecular formula C19H21BrN4O3S and a molecular weight of 465.37 g/mol. Its IUPAC name is 5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID53092228
Molecular FormulaC19H21BrN4O3S
Molecular Weight465.37 g/mol
Exact Mass464.05
IUPAC Name5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3cc4[nH]c(=O)[nH]c4cc3Br)CC2)c1
InChIInChI=1S/C19H21BrN4O3S/c1-12-3-4-13(2)17(9-12)23-5-7-24(8-6-23)28(26,27)18-11-16-15(10-14(18)20)21-19(25)22-16/h3-4,9-11H,5-8H2,1-2H3,(H2,21,22,25)
InChIKeyNKUYJJJWVPHBTH-UHFFFAOYSA-N
XLogP2.75
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 53092228) is 5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc4[nH]c(=O)[nH]c4cc3Br)CC2)c1.
What is the InChIKey of 5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is NKUYJJJWVPHBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O3S/c1-12-3-4-13(2)17(9-12)23-5-7-24(8-6-23)28(26,27)18-11-16-15(10-14(18)20)21-19(25)22-16/h3-4,9-11H,5-8H2,1-2H3,(H2,21,22,25).
What are the key properties of 5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 465.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 53092228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).