ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate

C20H31N2O4S+ — CID 7420553

IUPACethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC([NH+]3CCC[C@@H](C)C3)CC2)cc1
InChIInChI=1S/C20H30N2O4S/c1-3-26-20(23)17-6-8-19(9-7-17)27(24,25)22-13-10-18(11-14-22)21-12-4-5-16(2)15-21/h6-9,16,18H,3-5,10-15H2,1-2H3/p+1/t16-/m1/s1
InChIKeyFTBIGRJWVATXLT-MRXNPFEDSA-O
MW395.55 g/mol
LogP1.33
Rot. Bonds5

About ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate

ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 7420553) has the molecular formula C20H31N2O4S+ and a molecular weight of 395.55 g/mol. Its IUPAC name is ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate
PubChem CID7420553
Molecular FormulaC20H31N2O4S+
Molecular Weight395.55 g/mol
Exact Mass395.20
IUPAC Nameethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC([NH+]3CCC[C@@H](C)C3)CC2)cc1
InChIInChI=1S/C20H30N2O4S/c1-3-26-20(23)17-6-8-19(9-7-17)27(24,25)22-13-10-18(11-14-22)21-12-4-5-16(2)15-21/h6-9,16,18H,3-5,10-15H2,1-2H3/p+1/t16-/m1/s1
InChIKeyFTBIGRJWVATXLT-MRXNPFEDSA-O
XLogP1.33
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate 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

ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 2466862
ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987752
ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 1460101
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
ethyl 4-[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6594699
ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
CID 3890303
ethyl 4-[4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55609575
ethyl N-[4-methyl-1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]pentan-2-yl]carbamate
CID 46432492
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate (CID 7420553) is ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC([NH+]3CCC[C@@H](C)C3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is FTBIGRJWVATXLT-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H30N2O4S/c1-3-26-20(23)17-6-8-19(9-7-17)27(24,25)22-13-10-18(11-14-22)21-12-4-5-16(2)15-21/h6-9,16,18H,3-5,10-15H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 395.55 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7420553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).