3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid

C17H15BrF2N2O4S — CID 166524177

IUPAC3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c(Br)c1
InChIInChI=1S/C17H15BrF2N2O4S/c18-12-10-11(17(23)24)4-5-15(12)21-6-8-22(9-7-21)27(25,26)16-13(19)2-1-3-14(16)20/h1-5,10H,6-9H2,(H,23,24)
InChIKeyHYEJJQITLAIXGE-UHFFFAOYSA-N
MW461.28 g/mol
LogP2.94
Rot. Bonds4

About 3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid

3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid (PubChem CID 166524177) has the molecular formula C17H15BrF2N2O4S and a molecular weight of 461.28 g/mol. Its IUPAC name is 3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid
PubChem CID166524177
Molecular FormulaC17H15BrF2N2O4S
Molecular Weight461.28 g/mol
Exact Mass459.99
IUPAC Name3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c(Br)c1
InChIInChI=1S/C17H15BrF2N2O4S/c18-12-10-11(17(23)24)4-5-15(12)21-6-8-22(9-7-21)27(25,26)16-13(19)2-1-3-14(16)20/h1-5,10H,6-9H2,(H,23,24)
InChIKeyHYEJJQITLAIXGE-UHFFFAOYSA-N
XLogP2.94
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid
CID 175358534
(3-bromophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 34518015
(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55704253
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
CID 9025341
1-(3-chlorophenyl)-4-(2,6-difluorophenyl)sulfonylpiperazine
CID 3846260
3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
CID 45072132
1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 55904136
3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
CID 43826185
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one
CID 154704989
6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 166185922
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16576216

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid?
The IUPAC name of 3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid (CID 166524177) is 3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid?
The InChIKey is HYEJJQITLAIXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N2O4S/c18-12-10-11(17(23)24)4-5-15(12)21-6-8-22(9-7-21)27(25,26)16-13(19)2-1-3-14(16)20/h1-5,10H,6-9H2,(H,23,24).
What are the key properties of 3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid?
3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid has a molecular weight of 461.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 166524177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).