methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate

C20H23ClN2O5S2 — CID 53119039

IUPACmethyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C20H23ClN2O5S2/c1-13(19(24)22-16-6-4-3-5-15(16)20(25)28-2)14-9-11-23(12-10-14)30(26,27)18-8-7-17(21)29-18/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)
InChIKeyNKDMPWSEOUQMQJ-UHFFFAOYSA-N
MW471.00 g/mol
LogP3.86
Rot. Bonds6

About methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate

methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate (PubChem CID 53119039) has the molecular formula C20H23ClN2O5S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate
PubChem CID53119039
Molecular FormulaC20H23ClN2O5S2
Molecular Weight471.00 g/mol
Exact Mass470.07
IUPAC Namemethyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C20H23ClN2O5S2/c1-13(19(24)22-16-6-4-3-5-15(16)20(25)28-2)14-9-11-23(12-10-14)30(26,27)18-8-7-17(21)29-18/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)
InChIKeyNKDMPWSEOUQMQJ-UHFFFAOYSA-N
XLogP3.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate 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-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,4-dimethylphenyl)propanamide
CID 53119048
(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide
CID 95088842
(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3,4-dimethoxyphenyl)propanamide
CID 95088792
N-(3-acetylphenyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide
CID 53119060
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-cyclohexylpropanamide
CID 95088901
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-cyclohexylpropanamide
CID 53119077
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-ethoxypropyl)propanamide
CID 53119071
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 95088825
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 53031704
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 53119096
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 95088891
(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide
CID 95088926

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate (CID 53119039) is methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate?
The InChIKey is NKDMPWSEOUQMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S2/c1-13(19(24)22-16-6-4-3-5-15(16)20(25)28-2)14-9-11-23(12-10-14)30(26,27)18-8-7-17(21)29-18/h3-8,13-14H,9-12H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate?
methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate has a molecular weight of 471.00 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 53119039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).