4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid

C14H18N2O5S — CID 120552705

IUPAC4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid
SMILESC[C@H]1CN(C(=O)c2ccc(C(=O)O)cc2)CCN1S(C)(=O)=O
InChIInChI=1S/C14H18N2O5S/c1-10-9-15(7-8-16(10)22(2,20)21)13(17)11-3-5-12(6-4-11)14(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyXSYJPKFTHFXWLF-JTQLQIEISA-N
MW326.37 g/mol
LogP0.49
Rot. Bonds3

About 4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid

4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid (PubChem CID 120552705) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid
PubChem CID120552705
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid
SMILESC[C@H]1CN(C(=O)c2ccc(C(=O)O)cc2)CCN1S(C)(=O)=O
InChIInChI=1S/C14H18N2O5S/c1-10-9-15(7-8-16(10)22(2,20)21)13(17)11-3-5-12(6-4-11)14(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyXSYJPKFTHFXWLF-JTQLQIEISA-N
XLogP0.49
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.49
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
5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid
CID 120552708
[4-(4-benzoyl-2-methylpiperazin-1-yl)sulfonylphenyl]-phenylmethanone
CID 59007124
(2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 84596796
3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid
CID 120552722
[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-phenylmethanone
CID 75251241
[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-phenylmethanone
CID 46910840
(2-fluoro-5-methylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 84596797
[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
CID 98089596
2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977509
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid (CID 120552705) is 4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid is C[C@H]1CN(C(=O)c2ccc(C(=O)O)cc2)CCN1S(C)(=O)=O.
What is the InChIKey of 4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid?
The InChIKey is XSYJPKFTHFXWLF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-10-9-15(7-8-16(10)22(2,20)21)13(17)11-3-5-12(6-4-11)14(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid?
4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid has a molecular weight of 326.37 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 120552705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).