[2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C23H28N2O5S — CID 55320780

IUPAC[2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C23H28N2O5S/c1-3-25(20-7-5-4-6-8-20)22(26)17-30-23(27)19-9-11-21(12-10-19)31(28,29)24-15-13-18(2)14-16-24/h4-12,18H,3,13-17H2,1-2H3
InChIKeyCYEBLTAYFDCBBR-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.32
Rot. Bonds7

About [2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

[2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 55320780) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID55320780
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C23H28N2O5S/c1-3-25(20-7-5-4-6-8-20)22(26)17-30-23(27)19-9-11-21(12-10-19)31(28,29)24-15-13-18(2)14-16-24/h4-12,18H,3,13-17H2,1-2H3
InChIKeyCYEBLTAYFDCBBR-UHFFFAOYSA-N
XLogP3.32
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-ethylanilino)-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512714
[2-(N-ethylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568523
[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30522169
N-benzyl-N-ethyl-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 9098528
[2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659401
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673800
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673801
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 42979614
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104
1-(4-chlorophenyl)sulfonyl-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 17473186
[2-(N-ethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507754

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 55320780) is [2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is CCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)c1ccccc1.
What is the InChIKey of [2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is CYEBLTAYFDCBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-3-25(20-7-5-4-6-8-20)22(26)17-30-23(27)19-9-11-21(12-10-19)31(28,29)24-15-13-18(2)14-16-24/h4-12,18H,3,13-17H2,1-2H3.
What are the key properties of [2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 444.55 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55320780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).