methyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate

C18H27N3O5S — CID 50822641

IUPACmethyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-14-3-5-16(6-4-14)27(24,25)21-11-8-15(9-12-21)7-10-19-18(23)20-13-17(22)26-2/h3-6,15H,7-13H2,1-2H3,(H2,19,20,23)
InChIKeyRTYHRHHEQKSXTG-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.26
Rot. Bonds7

About methyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate

methyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate (PubChem CID 50822641) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate
PubChem CID50822641
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Namemethyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H27N3O5S/c1-14-3-5-16(6-4-14)27(24,25)21-11-8-15(9-12-21)7-10-19-18(23)20-13-17(22)26-2/h3-6,15H,7-13H2,1-2H3,(H2,19,20,23)
InChIKeyRTYHRHHEQKSXTG-UHFFFAOYSA-N
XLogP1.26
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate?
The IUPAC name of methyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate (CID 50822641) is methyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate.
What is the SMILES notation for methyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate?
The canonical SMILES for methyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate is COC(=O)CNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate?
The InChIKey is RTYHRHHEQKSXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-14-3-5-16(6-4-14)27(24,25)21-11-8-15(9-12-21)7-10-19-18(23)20-13-17(22)26-2/h3-6,15H,7-13H2,1-2H3,(H2,19,20,23).
What are the key properties of methyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate?
methyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate has a molecular weight of 397.50 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]acetate is sourced from PubChem (CID 50822641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).