5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide

C17H17BrFN3O5S — CID 24979106

IUPAC5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Br)o1
InChIInChI=1S/C17H17BrFN3O5S/c18-15-5-4-14(27-15)17(24)20-11-16(23)21-6-8-22(9-7-21)28(25,26)13-3-1-2-12(19)10-13/h1-5,10H,6-9,11H2,(H,20,24)
InChIKeyHPOAKCZIFDLZBS-UHFFFAOYSA-N
MW474.31 g/mol
LogP1.44
Rot. Bonds5

About 5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide

5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 24979106) has the molecular formula C17H17BrFN3O5S and a molecular weight of 474.31 g/mol. Its IUPAC name is 5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
PubChem CID24979106
Molecular FormulaC17H17BrFN3O5S
Molecular Weight474.31 g/mol
Exact Mass473.01
IUPAC Name5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Br)o1
InChIInChI=1S/C17H17BrFN3O5S/c18-15-5-4-14(27-15)17(24)20-11-16(23)21-6-8-22(9-7-21)28(25,26)13-3-1-2-12(19)10-13/h1-5,10H,6-9,11H2,(H,20,24)
InChIKeyHPOAKCZIFDLZBS-UHFFFAOYSA-N
XLogP1.44
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide (CID 24979106) is 5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide is O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is HPOAKCZIFDLZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O5S/c18-15-5-4-14(27-15)17(24)20-11-16(23)21-6-8-22(9-7-21)28(25,26)13-3-1-2-12(19)10-13/h1-5,10H,6-9,11H2,(H,20,24).
What are the key properties of 5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide?
5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 474.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 24979106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).