ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate

C20H31N3O5S — CID 50822619

IUPACethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-3-28-19(24)9-13-22-20(25)21-12-8-17-10-14-23(15-11-17)29(26,27)18-6-4-16(2)5-7-18/h4-7,17H,3,8-15H2,1-2H3,(H2,21,22,25)
InChIKeyZFFLXVJVAAKVBV-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.04
Rot. Bonds9

About ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate

ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate (PubChem CID 50822619) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate
PubChem CID50822619
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Nameethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-3-28-19(24)9-13-22-20(25)21-12-8-17-10-14-23(15-11-17)29(26,27)18-6-4-16(2)5-7-18/h4-7,17H,3,8-15H2,1-2H3,(H2,21,22,25)
InChIKeyZFFLXVJVAAKVBV-UHFFFAOYSA-N
XLogP2.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate 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

1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
CID 50822722
ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate
CID 50822633
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 50822763
ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate
CID 9087133
1-(4-methylphenyl)sulfonyl-N-(2-pyrrolidin-3-ylethyl)piperidine-4-carboxamide;hydrochloride
CID 119535384
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
1-cyclohexyl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea
CID 50822758
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 50822700

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate?
The IUPAC name of ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate (CID 50822619) is ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate is CCOC(=O)CCNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate?
The InChIKey is ZFFLXVJVAAKVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-3-28-19(24)9-13-22-20(25)21-12-8-17-10-14-23(15-11-17)29(26,27)18-6-4-16(2)5-7-18/h4-7,17H,3,8-15H2,1-2H3,(H2,21,22,25).
What are the key properties of ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate?
ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate has a molecular weight of 425.55 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate is sourced from PubChem (CID 50822619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).