(2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid

C21H25FN2O5S — CID 11662061

IUPAC(2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H25FN2O5S/c1-16(21(25)26)29-20-8-7-19(22)13-18(20)14-23-9-11-24(12-10-23)30(27,28)15-17-5-3-2-4-6-17/h2-8,13,16H,9-12,14-15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyYMRIXJPQOSNAOM-INIZCTEOSA-N
MW436.51 g/mol
LogP2.33
Rot. Bonds8

About (2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid

(2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid (PubChem CID 11662061) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid
PubChem CID11662061
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name(2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H25FN2O5S/c1-16(21(25)26)29-20-8-7-19(22)13-18(20)14-23-9-11-24(12-10-23)30(27,28)15-17-5-3-2-4-6-17/h2-8,13,16H,9-12,14-15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyYMRIXJPQOSNAOM-INIZCTEOSA-N
XLogP2.33
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-bis[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid
CID 67134886
1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 4647369
1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine
CID 110399335
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
(2R)-2-[2-(thiomorpholin-4-ylmethyl)phenoxy]propanoic acid
CID 99931808
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid
CID 91797410
1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 56513139
2-(4-benzylsulfonylpiperazin-1-yl)-N-(2,4-difluorophenyl)propanamide
CID 17487365
5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 47012552
1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 2171509
1-benzylsulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazine
CID 8694227

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid (CID 11662061) is (2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid is C[C@H](Oc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid?
The InChIKey is YMRIXJPQOSNAOM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-16(21(25)26)29-20-8-7-19(22)13-18(20)14-23-9-11-24(12-10-23)30(27,28)15-17-5-3-2-4-6-17/h2-8,13,16H,9-12,14-15H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid?
(2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid has a molecular weight of 436.51 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid is sourced from PubChem (CID 11662061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).