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

C19H19BrF2N2O4S — CID 175358534

IUPAC3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c(Br)c1
InChIInChI=1S/C19H19BrF2N2O4S/c20-15-12-14(19(25)26)5-4-13(15)6-7-23-8-10-24(11-9-23)29(27,28)18-16(21)2-1-3-17(18)22/h1-5,12H,6-11H2,(H,25,26)
InChIKeyHLAPCDPWVBRHJO-UHFFFAOYSA-N
MW489.34 g/mol
LogP2.97
Rot. Bonds6

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

3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid (PubChem CID 175358534) has the molecular formula C19H19BrF2N2O4S and a molecular weight of 489.34 g/mol. Its IUPAC name is 3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid
PubChem CID175358534
Molecular FormulaC19H19BrF2N2O4S
Molecular Weight489.34 g/mol
Exact Mass488.02
IUPAC Name3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c(Br)c1
InChIInChI=1S/C19H19BrF2N2O4S/c20-15-12-14(19(25)26)5-4-13(15)6-7-23-8-10-24(11-9-23)29(27,28)18-16(21)2-1-3-17(18)22/h1-5,12H,6-11H2,(H,25,26)
InChIKeyHLAPCDPWVBRHJO-UHFFFAOYSA-N
XLogP2.97
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]benzoic acid
CID 166524177
3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid
CID 70093082
5-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylic acid
CID 175358511
1-[4-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 110412144
(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55704253
(3-bromophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 34518015
ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate
CID 47014013
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043
1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 10160041
4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 45314761
1-(2,6-difluorophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 3698955
2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35386227

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid?
The IUPAC name of 3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid (CID 175358534) is 3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid?
The InChIKey is HLAPCDPWVBRHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2N2O4S/c20-15-12-14(19(25)26)5-4-13(15)6-7-23-8-10-24(11-9-23)29(27,28)18-16(21)2-1-3-17(18)22/h1-5,12H,6-11H2,(H,25,26).
What are the key properties of 3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid?
3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid has a molecular weight of 489.34 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 175358534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).