1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid

C15H21FN2O4S — CID 68728751

IUPAC1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid
SMILESCc1cc(F)ccc1N1CCN(S(=O)(=O)C(C)C)CC1C(=O)O
InChIInChI=1S/C15H21FN2O4S/c1-10(2)23(21,22)17-6-7-18(14(9-17)15(19)20)13-5-4-12(16)8-11(13)3/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyXXCRURPPVZUECC-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.45
Rot. Bonds4

About 1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid

1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid (PubChem CID 68728751) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid
PubChem CID68728751
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid
SMILESCc1cc(F)ccc1N1CCN(S(=O)(=O)C(C)C)CC1C(=O)O
InChIInChI=1S/C15H21FN2O4S/c1-10(2)23(21,22)17-6-7-18(14(9-17)15(19)20)13-5-4-12(16)8-11(13)3/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyXXCRURPPVZUECC-UHFFFAOYSA-N
XLogP1.45
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid
CID 68730046
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone
CID 25185626
1-(2,4-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 82538014
[1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 174612681
[4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 25186174
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone
CID 25185907
1-(4-fluoro-2-methylphenyl)piperidine;methanol
CID 159526986
(2R)-1-(2-methyl-4-methylsulfonylphenyl)piperidine-2-carboxylic acid
CID 26597598
2-(5-fluoro-1-methyl-2,3-dihydroindol-3-yl)propanoic acid
CID 83861094
(2R)-2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide
CID 119883938
1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonyl-2-methylpropan-2-ol
CID 142832495
(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid (CID 68728751) is 1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid is Cc1cc(F)ccc1N1CCN(S(=O)(=O)C(C)C)CC1C(=O)O.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid?
The InChIKey is XXCRURPPVZUECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-10(2)23(21,22)17-6-7-18(14(9-17)15(19)20)13-5-4-12(16)8-11(13)3/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid?
1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 68728751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).