4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid

C20H24N2O4S — CID 45314761

IUPAC4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C20H24N2O4S/c1-16-7-8-18(20(23)24)15-19(16)27(25,26)22-13-11-21(12-14-22)10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,23,24)
InChIKeyQDWKOUGRTHDAAB-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.24
Rot. Bonds6

About 4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid

4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 45314761) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid
PubChem CID45314761
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C20H24N2O4S/c1-16-7-8-18(20(23)24)15-19(16)27(25,26)22-13-11-21(12-14-22)10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,23,24)
InChIKeyQDWKOUGRTHDAAB-UHFFFAOYSA-N
XLogP2.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-fluoro-2-methylphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 39627744
4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide
CID 99968757
N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875478
N-benzyl-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
CID 26912781
N-benzyl-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1331917
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 112823091
4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one
CID 110398574
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
CID 31770724
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951631
2-[4-(5-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 2495559
(4-ethylpiperazin-1-yl)-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 99968718

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid (CID 45314761) is 4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is QDWKOUGRTHDAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-16-7-8-18(20(23)24)15-19(16)27(25,26)22-13-11-21(12-14-22)10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,23,24).
What are the key properties of 4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid?
4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 388.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 45314761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).