4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid

C20H23ClN2O4S — CID 135259778

IUPAC4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)C[C@H](C)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-14-11-22(28(26,27)19-6-4-3-5-18(19)21)12-15(2)23(14)13-16-7-9-17(10-8-16)20(24)25/h3-10,14-15H,11-13H2,1-2H3,(H,24,25)/t14-,15+
InChIKeyHMJIDVAAAASZAN-GASCZTMLSA-N
MW422.93 g/mol
LogP3.32
Rot. Bonds5

About 4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid

4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 135259778) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid
PubChem CID135259778
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)C[C@H](C)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-14-11-22(28(26,27)19-6-4-3-5-18(19)21)12-15(2)23(14)13-16-7-9-17(10-8-16)20(24)25/h3-10,14-15H,11-13H2,1-2H3,(H,24,25)/t14-,15+
InChIKeyHMJIDVAAAASZAN-GASCZTMLSA-N
XLogP3.32
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
3-[4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
CID 110290579
1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine
CID 110657740
4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid
CID 118367030
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
N-[4-(4-benzyl-3,5-dimethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 110657741
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine
CID 110393938
[(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 142382086
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 110657689
1-benzyl-2,6-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 110657731

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid (CID 135259778) is 4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid is C[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)C[C@H](C)N1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is HMJIDVAAAASZAN-GASCZTMLSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-14-11-22(28(26,27)19-6-4-3-5-18(19)21)12-15(2)23(14)13-16-7-9-17(10-8-16)20(24)25/h3-10,14-15H,11-13H2,1-2H3,(H,24,25)/t14-,15+.
What are the key properties of 4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid?
4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 422.93 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135259778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).