2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid

C12H14ClFN2O4S — CID 105399674

IUPAC2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(S(=O)(=O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C12H14ClFN2O4S/c13-10-2-1-9(14)7-11(10)21(19,20)16-5-3-15(4-6-16)8-12(17)18/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyBIJWVGSRCYIRPG-UHFFFAOYSA-N
MW336.77 g/mol
LogP0.87
Rot. Bonds4

About 2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid

2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid (PubChem CID 105399674) has the molecular formula C12H14ClFN2O4S and a molecular weight of 336.77 g/mol. Its IUPAC name is 2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid
PubChem CID105399674
Molecular FormulaC12H14ClFN2O4S
Molecular Weight336.77 g/mol
Exact Mass336.03
IUPAC Name2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(S(=O)(=O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C12H14ClFN2O4S/c13-10-2-1-9(14)7-11(10)21(19,20)16-5-3-15(4-6-16)8-12(17)18/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyBIJWVGSRCYIRPG-UHFFFAOYSA-N
XLogP0.87
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4194583
(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 104937173
6-(2-chloro-5-fluorophenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 166237221
1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-4-amine
CID 115752093
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 3262769
1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959277
1-(2-chloro-5-fluorophenyl)sulfonyl-3-methylazetidin-3-ol
CID 105400409
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43392116
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 17451454
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 27182964

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid (CID 105399674) is 2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid is O=C(O)CN1CCN(S(=O)(=O)c2cc(F)ccc2Cl)CC1.
What is the InChIKey of 2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid?
The InChIKey is BIJWVGSRCYIRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O4S/c13-10-2-1-9(14)7-11(10)21(19,20)16-5-3-15(4-6-16)8-12(17)18/h1-2,7H,3-6,8H2,(H,17,18).
What are the key properties of 2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid?
2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid has a molecular weight of 336.77 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 105399674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).