6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide

C19H21BrFN5O3S — CID 53092234

IUPAC6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESO=c1[nH]c2cc(Br)c(S(=O)(=O)NCCN3CCN(c4ccccc4F)CC3)cc2[nH]1
InChIInChI=1S/C19H21BrFN5O3S/c20-13-11-15-16(24-19(27)23-15)12-18(13)30(28,29)22-5-6-25-7-9-26(10-8-25)17-4-2-1-3-14(17)21/h1-4,11-12,22H,5-10H2,(H2,23,24,27)
InChIKeyZMIFNLFDHAJJQB-UHFFFAOYSA-N
MW498.38 g/mol
LogP1.86
Rot. Bonds6

About 6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide

6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide (PubChem CID 53092234) has the molecular formula C19H21BrFN5O3S and a molecular weight of 498.38 g/mol. Its IUPAC name is 6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
PubChem CID53092234
Molecular FormulaC19H21BrFN5O3S
Molecular Weight498.38 g/mol
Exact Mass497.05
IUPAC Name6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESO=c1[nH]c2cc(Br)c(S(=O)(=O)NCCN3CCN(c4ccccc4F)CC3)cc2[nH]1
InChIInChI=1S/C19H21BrFN5O3S/c20-13-11-15-16(24-19(27)23-15)12-18(13)30(28,29)22-5-6-25-7-9-26(10-8-25)17-4-2-1-3-14(17)21/h1-4,11-12,22H,5-10H2,(H2,23,24,27)
InChIKeyZMIFNLFDHAJJQB-UHFFFAOYSA-N
XLogP1.86
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
The IUPAC name of 6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide (CID 53092234) is 6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide is O=c1[nH]c2cc(Br)c(S(=O)(=O)NCCN3CCN(c4ccccc4F)CC3)cc2[nH]1.
What is the InChIKey of 6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
The InChIKey is ZMIFNLFDHAJJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN5O3S/c20-13-11-15-16(24-19(27)23-15)12-18(13)30(28,29)22-5-6-25-7-9-26(10-8-25)17-4-2-1-3-14(17)21/h1-4,11-12,22H,5-10H2,(H2,23,24,27).
What are the key properties of 6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide has a molecular weight of 498.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 53092234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).