ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate

C18H26N2O5S — CID 2139631

IUPACethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C18H26N2O5S/c1-3-25-18(22)9-8-17(21)19-15-4-6-16(7-5-15)26(23,24)20-12-10-14(2)11-13-20/h4-7,14H,3,8-13H2,1-2H3,(H,19,21)
InChIKeyMKWPQGARVRCFKR-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.39
Rot. Bonds7

About ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate

ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate (PubChem CID 2139631) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate
PubChem CID2139631
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Nameethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C18H26N2O5S/c1-3-25-18(22)9-8-17(21)19-15-4-6-16(7-5-15)26(23,24)20-12-10-14(2)11-13-20/h4-7,14H,3,8-13H2,1-2H3,(H,19,21)
InChIKeyMKWPQGARVRCFKR-UHFFFAOYSA-N
XLogP2.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate (CID 2139631) is ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate?
The InChIKey is MKWPQGARVRCFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-3-25-18(22)9-8-17(21)19-15-4-6-16(7-5-15)26(23,24)20-12-10-14(2)11-13-20/h4-7,14H,3,8-13H2,1-2H3,(H,19,21).
What are the key properties of ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate?
ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate has a molecular weight of 382.48 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate is sourced from PubChem (CID 2139631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).