[2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C19H22N2O5S2 — CID 2436426

IUPAC[2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccccc1
InChIInChI=1S/C19H22N2O5S2/c22-17(20-13-15-5-2-1-3-6-15)14-26-19(23)16-8-10-21(11-9-16)28(24,25)18-7-4-12-27-18/h1-7,12,16H,8-11,13-14H2,(H,20,22)
InChIKeyCXHZSHSUHYFINQ-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.01
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2436426) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2436426
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name[2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccccc1
InChIInChI=1S/C19H22N2O5S2/c22-17(20-13-15-5-2-1-3-6-15)14-26-19(23)16-8-10-21(11-9-16)28(24,25)18-7-4-12-27-18/h1-7,12,16H,8-11,13-14H2,(H,20,22)
InChIKeyCXHZSHSUHYFINQ-UHFFFAOYSA-N
XLogP2.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2436426) is [2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is CXHZSHSUHYFINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c22-17(20-13-15-5-2-1-3-6-15)14-26-19(23)16-8-10-21(11-9-16)28(24,25)18-7-4-12-27-18/h1-7,12,16H,8-11,13-14H2,(H,20,22).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2436426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).