3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid

C13H18N2O4S — CID 141107133

IUPAC3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O)c2)C[C@H](C)N1
InChIInChI=1S/C13H18N2O4S/c1-9-7-15(8-10(2)14-9)20(18,19)12-5-3-4-11(6-12)13(16)17/h3-6,9-10,14H,7-8H2,1-2H3,(H,16,17)/t9-,10+
InChIKeyUVRZYBNLINAKEX-AOOOYVTPSA-N
MW298.36 g/mol
LogP0.76
Rot. Bonds3

About 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid

3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid (PubChem CID 141107133) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
PubChem CID141107133
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O)c2)C[C@H](C)N1
InChIInChI=1S/C13H18N2O4S/c1-9-7-15(8-10(2)14-9)20(18,19)12-5-3-4-11(6-12)13(16)17/h3-6,9-10,14H,7-8H2,1-2H3,(H,16,17)/t9-,10+
InChIKeyUVRZYBNLINAKEX-AOOOYVTPSA-N
XLogP0.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 102932309
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
CID 107215477
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
CID 61216502
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CID 106835672

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid (CID 141107133) is 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid is C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O)c2)C[C@H](C)N1.
What is the InChIKey of 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is UVRZYBNLINAKEX-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9-7-15(8-10(2)14-9)20(18,19)12-5-3-4-11(6-12)13(16)17/h3-6,9-10,14H,7-8H2,1-2H3,(H,16,17)/t9-,10+.
What are the key properties of 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid?
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 298.36 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 141107133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).