2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid

C15H20N2O5S — CID 176721299

IUPAC2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid
SMILESC[C@@H]1[C@H](CC(=O)O)N(S(C)(=O)=O)CCN1C(=O)c1ccccc1
InChIInChI=1S/C15H20N2O5S/c1-11-13(10-14(18)19)17(23(2,21)22)9-8-16(11)15(20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyBWRBDOOQMPWLRF-YPMHNXCESA-N
MW340.40 g/mol
LogP0.64
Rot. Bonds4

About 2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid

2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid (PubChem CID 176721299) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid
PubChem CID176721299
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid
SMILESC[C@@H]1[C@H](CC(=O)O)N(S(C)(=O)=O)CCN1C(=O)c1ccccc1
InChIInChI=1S/C15H20N2O5S/c1-11-13(10-14(18)19)17(23(2,21)22)9-8-16(11)15(20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyBWRBDOOQMPWLRF-YPMHNXCESA-N
XLogP0.64
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid
CID 176721205
2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid
CID 176721280
2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid
CID 176721207
2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid
CID 176721322
2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid
CID 176721261
[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone
CID 70717047
2-(1-benzoyl-4-methyl-3-oxopiperazin-2-yl)acetic acid
CID 110284310
4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid
CID 120552705
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
CID 102786620
[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 164693118
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid (CID 176721299) is 2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid is C[C@@H]1[C@H](CC(=O)O)N(S(C)(=O)=O)CCN1C(=O)c1ccccc1.
What is the InChIKey of 2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid?
The InChIKey is BWRBDOOQMPWLRF-YPMHNXCESA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-11-13(10-14(18)19)17(23(2,21)22)9-8-16(11)15(20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)/t11-,13+/m1/s1.
What are the key properties of 2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid?
2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid has a molecular weight of 340.40 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 176721299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).