3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid

C15H20N2O5S — CID 120552722

IUPAC3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid
SMILESC[C@H]1CN(C(=O)Cc2cccc(C(=O)O)c2)CCN1S(C)(=O)=O
InChIInChI=1S/C15H20N2O5S/c1-11-10-16(6-7-17(11)23(2,21)22)14(18)9-12-4-3-5-13(8-12)15(19)20/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyBZXLLLRXQKZJQY-NSHDSACASA-N
MW340.40 g/mol
LogP0.42
Rot. Bonds4

About 3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid

3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 120552722) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID120552722
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid
SMILESC[C@H]1CN(C(=O)Cc2cccc(C(=O)O)c2)CCN1S(C)(=O)=O
InChIInChI=1S/C15H20N2O5S/c1-11-10-16(6-7-17(11)23(2,21)22)14(18)9-12-4-3-5-13(8-12)15(19)20/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyBZXLLLRXQKZJQY-NSHDSACASA-N
XLogP0.42
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 ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020881
3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid
CID 167806415
2-imidazo[1,2-a]pyridin-2-yl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]ethanone
CID 146126092
(2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 84596796
3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 120691863
5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid
CID 120552708
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid
CID 154771264
3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
CID 122029240
4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051
(3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid
CID 67131918
2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62499024

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid (CID 120552722) is 3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid is C[C@H]1CN(C(=O)Cc2cccc(C(=O)O)c2)CCN1S(C)(=O)=O.
What is the InChIKey of 3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is BZXLLLRXQKZJQY-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-11-10-16(6-7-17(11)23(2,21)22)14(18)9-12-4-3-5-13(8-12)15(19)20/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid?
3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 120552722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).