[2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

C20H21ClN2O5S — CID 2557114

IUPAC[2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1Cl
InChIInChI=1S/C20H21ClN2O5S/c21-17-6-2-3-7-18(17)22-19(24)14-28-20(25)15-8-10-16(11-9-15)29(26,27)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-14H2,(H,22,24)
InChIKeyHKHWDVHRGNPMCN-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.31
Rot. Bonds6

About [2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 2557114) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID2557114
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1Cl
InChIInChI=1S/C20H21ClN2O5S/c21-17-6-2-3-7-18(17)22-19(24)14-28-20(25)15-8-10-16(11-9-15)29(26,27)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-14H2,(H,22,24)
InChIKeyHKHWDVHRGNPMCN-UHFFFAOYSA-N
XLogP3.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 2557114) is [2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is HKHWDVHRGNPMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c21-17-6-2-3-7-18(17)22-19(24)14-28-20(25)15-8-10-16(11-9-15)29(26,27)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-14H2,(H,22,24).
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 436.92 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2557114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).