3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate

C20H24Cl2N2O5S2 — CID 158874140

IUPAC3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
SMILESCN1CCN(CCCOC(=O)c2ccc(CS(=O)(=O)c3cc(Cl)c(Cl)s3)cc2O)CC1
InChIInChI=1S/C20H24Cl2N2O5S2/c1-23-6-8-24(9-7-23)5-2-10-29-20(26)15-4-3-14(11-17(15)25)13-31(27,28)18-12-16(21)19(22)30-18/h3-4,11-12,25H,2,5-10,13H2,1H3
InChIKeyJCFKZAWBKBVFGL-UHFFFAOYSA-N
MW507.46 g/mol
LogP3.53
Rot. Bonds8

About 3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate

3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 158874140) has the molecular formula C20H24Cl2N2O5S2 and a molecular weight of 507.46 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
PubChem CID158874140
Molecular FormulaC20H24Cl2N2O5S2
Molecular Weight507.46 g/mol
Exact Mass506.05
IUPAC Name3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
SMILESCN1CCN(CCCOC(=O)c2ccc(CS(=O)(=O)c3cc(Cl)c(Cl)s3)cc2O)CC1
InChIInChI=1S/C20H24Cl2N2O5S2/c1-23-6-8-24(9-7-23)5-2-10-29-20(26)15-4-3-14(11-17(15)25)13-31(27,28)18-12-16(21)19(22)30-18/h3-4,11-12,25H,2,5-10,13H2,1H3
InChIKeyJCFKZAWBKBVFGL-UHFFFAOYSA-N
XLogP3.53
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 149089166
3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
CID 71610538
3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
CID 71610810
2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 153027272
3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
CID 54161989
methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 158738067
2-methoxyethyl 4-[(3,5-dichlorophenyl)sulfonylmethyl]-2-hydroxybenzoate
CID 159931860
oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate
CID 18530446
methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 159907059
2-(4-methylpiperazin-1-yl)ethyl 2-amino-3-chlorobenzoate
CID 82892124
3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate
CID 171343952
3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate
CID 4049253

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate (CID 158874140) is 3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate is CN1CCN(CCCOC(=O)c2ccc(CS(=O)(=O)c3cc(Cl)c(Cl)s3)cc2O)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is JCFKZAWBKBVFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O5S2/c1-23-6-8-24(9-7-23)5-2-10-29-20(26)15-4-3-14(11-17(15)25)13-31(27,28)18-12-16(21)19(22)30-18/h3-4,11-12,25H,2,5-10,13H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate?
3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 507.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 158874140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).