3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid

C18H20N2O2S — CID 118753351

IUPAC3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Sc1ccccc1N1CCNCC1
InChIInChI=1S/C18H20N2O2S/c1-13-12-14(18(21)22)6-7-16(13)23-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3,(H,21,22)
InChIKeyROOVDZHALVSNIQ-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.25
Rot. Bonds4

About 3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid

3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid (PubChem CID 118753351) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
PubChem CID118753351
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Sc1ccccc1N1CCNCC1
InChIInChI=1S/C18H20N2O2S/c1-13-12-14(18(21)22)6-7-16(13)23-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3,(H,21,22)
InChIKeyROOVDZHALVSNIQ-UHFFFAOYSA-N
XLogP3.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid
CID 138628169
acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
1-[2-[4-(dideuteriomethyl)-2-methylphenyl]sulfanylphenyl]piperazine
CID 86342092
2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 159928623
1-[2-(2,3-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237898
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide
CID 167628758
17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid
CID 139427918
1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
CID 53238123
N,N-dimethyl-2-[[3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methoxy]ethanamine
CID 126494616

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid?
The IUPAC name of 3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid (CID 118753351) is 3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid is Cc1cc(C(=O)O)ccc1Sc1ccccc1N1CCNCC1.
What is the InChIKey of 3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid?
The InChIKey is ROOVDZHALVSNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-13-12-14(18(21)22)6-7-16(13)23-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3,(H,21,22).
What are the key properties of 3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid?
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid has a molecular weight of 328.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 118753351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).