1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid

C20H21FN2O6S — CID 22182491

IUPAC1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid
SMILESCc1ccc(F)cc1COc1ccc(S(=O)(=O)N2CC(=O)NC(C)C2C(=O)O)cc1
InChIInChI=1S/C20H21FN2O6S/c1-12-3-4-15(21)9-14(12)11-29-16-5-7-17(8-6-16)30(27,28)23-10-18(24)22-13(2)19(23)20(25)26/h3-9,13,19H,10-11H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyXSWQZCZETSDWQA-UHFFFAOYSA-N
MW436.46 g/mol
LogP1.68
Rot. Bonds6

About 1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid

1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid (PubChem CID 22182491) has the molecular formula C20H21FN2O6S and a molecular weight of 436.46 g/mol. Its IUPAC name is 1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid
PubChem CID22182491
Molecular FormulaC20H21FN2O6S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid
SMILESCc1ccc(F)cc1COc1ccc(S(=O)(=O)N2CC(=O)NC(C)C2C(=O)O)cc1
InChIInChI=1S/C20H21FN2O6S/c1-12-3-4-15(21)9-14(12)11-29-16-5-7-17(8-6-16)30(27,28)23-10-18(24)22-13(2)19(23)20(25)26/h3-9,13,19H,10-11H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyXSWQZCZETSDWQA-UHFFFAOYSA-N
XLogP1.68
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic 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

1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
CID 18333821
1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712345
1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]ethanone
CID 105371730
5-[(5-fluoro-2-methylphenyl)methoxy]pyridine-2-carboxylic acid
CID 105371812
3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
CID 18333762
2-fluoro-4-[(5-fluoro-2-methylphenyl)methoxy]benzoic acid
CID 107675308
1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxy-3,3-dimethylpiperidine-2-carboxamide
CID 22182512
(2R,3S)-1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
CID 10182521
4-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]butan-2-one
CID 105371732
5-[(5-fluoro-2-methylphenyl)methoxy]-2-methylaniline
CID 114252463
5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 18333750
1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid
CID 70019939

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid (CID 22182491) is 1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid is Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2CC(=O)NC(C)C2C(=O)O)cc1.
What is the InChIKey of 1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid?
The InChIKey is XSWQZCZETSDWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O6S/c1-12-3-4-15(21)9-14(12)11-29-16-5-7-17(8-6-16)30(27,28)23-10-18(24)22-13(2)19(23)20(25)26/h3-9,13,19H,10-11H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid?
1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid has a molecular weight of 436.46 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 22182491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).