3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

C20H21FN4O3S — CID 27450655

IUPAC3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H21FN4O3S/c21-15-4-3-5-16(14-15)29(27,28)25-12-10-24(11-13-25)20(26)9-8-19-22-17-6-1-2-7-18(17)23-19/h1-7,14H,8-13H2,(H,22,23)
InChIKeyGGTRRACZXRKHML-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.17
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 27450655) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID27450655
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H21FN4O3S/c21-15-4-3-5-16(14-15)29(27,28)25-12-10-24(11-13-25)20(26)9-8-19-22-17-6-1-2-7-18(17)23-19/h1-7,14H,8-13H2,(H,22,23)
InChIKeyGGTRRACZXRKHML-UHFFFAOYSA-N
XLogP2.17
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 27450655) is 3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is GGTRRACZXRKHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c21-15-4-3-5-16(14-15)29(27,28)25-12-10-24(11-13-25)20(26)9-8-19-22-17-6-1-2-7-18(17)23-19/h1-7,14H,8-13H2,(H,22,23).
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 416.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 27450655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).