17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid

C34H52N2O2S — CID 139427918

IUPAC17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid
SMILESCc1ccc(Sc2ccccc2N2CCNCC2)c(CCCCCCCCCCCCCCCCC(=O)O)c1
InChIInChI=1S/C34H52N2O2S/c1-29-22-23-32(39-33-20-17-16-19-31(33)36-26-24-35-25-27-36)30(28-29)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-34(37)38/h16-17,19-20,22-23,28,35H,2-15,18,21,24-27H2,1H3,(H,37,38)
InChIKeyNJXZCFKNXQGKFX-UHFFFAOYSA-N
MW552.87 g/mol
LogP9.03
Rot. Bonds20

About 17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid

17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid (PubChem CID 139427918) has the molecular formula C34H52N2O2S and a molecular weight of 552.87 g/mol. Its IUPAC name is 17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid.

Molecular Properties

Compound Name17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid
PubChem CID139427918
Molecular FormulaC34H52N2O2S
Molecular Weight552.87 g/mol
Exact Mass552.37
IUPAC Name17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid
SMILESCc1ccc(Sc2ccccc2N2CCNCC2)c(CCCCCCCCCCCCCCCCC(=O)O)c1
InChIInChI=1S/C34H52N2O2S/c1-29-22-23-32(39-33-20-17-16-19-31(33)36-26-24-35-25-27-36)30(28-29)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-34(37)38/h16-17,19-20,22-23,28,35H,2-15,18,21,24-27H2,1H3,(H,37,38)
InChIKeyNJXZCFKNXQGKFX-UHFFFAOYSA-N
XLogP9.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.87
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
CID 118277120
bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
CID 172741870
1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
CID 53238123
5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid
CID 134509442
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
CID 118753351
acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 159928623
1-[2-(2,3-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237898
1-[2-[4-(dideuteriomethyl)-2-methylphenyl]sulfanylphenyl]piperazine
CID 86342092
1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 157226853
4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol
CID 126620896
1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide
CID 167628758

Frequently Asked Questions

What is the IUPAC name of 17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid?
The IUPAC name of 17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid (CID 139427918) is 17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid.
What is the SMILES notation for 17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid?
The canonical SMILES for 17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid is Cc1ccc(Sc2ccccc2N2CCNCC2)c(CCCCCCCCCCCCCCCCC(=O)O)c1.
What is the InChIKey of 17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid?
The InChIKey is NJXZCFKNXQGKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O2S/c1-29-22-23-32(39-33-20-17-16-19-31(33)36-26-24-35-25-27-36)30(28-29)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-34(37)38/h16-17,19-20,22-23,28,35H,2-15,18,21,24-27H2,1H3,(H,37,38).
What are the key properties of 17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid?
17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid has a molecular weight of 552.87 g/mol, XLogP of 9.03, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid is sourced from PubChem (CID 139427918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).