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

C17H16BrFN4O3S — CID 53092233

IUPAC5-bromo-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2[nH]1
InChIInChI=1S/C17H16BrFN4O3S/c18-11-9-13-14(21-17(24)20-13)10-16(11)27(25,26)23-7-5-22(6-8-23)15-4-2-1-3-12(15)19/h1-4,9-10H,5-8H2,(H2,20,21,24)
InChIKeyMYCXNHISVNECSY-UHFFFAOYSA-N
MW455.31 g/mol
LogP2.27
Rot. Bonds3

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

5-bromo-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 53092233) has the molecular formula C17H16BrFN4O3S and a molecular weight of 455.31 g/mol. Its IUPAC name is 5-bromo-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID53092233
Molecular FormulaC17H16BrFN4O3S
Molecular Weight455.31 g/mol
Exact Mass454.01
IUPAC Name5-bromo-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2[nH]1
InChIInChI=1S/C17H16BrFN4O3S/c18-11-9-13-14(21-17(24)20-13)10-16(11)27(25,26)23-7-5-22(6-8-23)15-4-2-1-3-12(15)19/h1-4,9-10H,5-8H2,(H2,20,21,24)
InChIKeyMYCXNHISVNECSY-UHFFFAOYSA-N
XLogP2.27
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 52.27
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-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 53092233) is 5-bromo-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2[nH]1.
What is the InChIKey of 5-bromo-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is MYCXNHISVNECSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O3S/c18-11-9-13-14(21-17(24)20-13)10-16(11)27(25,26)23-7-5-22(6-8-23)15-4-2-1-3-12(15)19/h1-4,9-10H,5-8H2,(H2,20,21,24).
What are the key properties of 5-bromo-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 455.31 g/mol, XLogP of 2.27, 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-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 53092233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).