ethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate

C19H22N2O5S2 — CID 3237508

IUPACethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C19H22N2O5S2/c1-2-26-19(23)15-5-3-6-16(13-15)20-18(22)14-8-10-21(11-9-14)28(24,25)17-7-4-12-27-17/h3-7,12-14H,2,8-11H2,1H3,(H,20,22)
InChIKeyAGYRBQYCZOBZRO-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.96
Rot. Bonds6

About ethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate

ethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate (PubChem CID 3237508) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate
PubChem CID3237508
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Nameethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C19H22N2O5S2/c1-2-26-19(23)15-5-3-6-16(13-15)20-18(22)14-8-10-21(11-9-14)28(24,25)17-7-4-12-27-17/h3-7,12-14H,2,8-11H2,1H3,(H,20,22)
InChIKeyAGYRBQYCZOBZRO-UHFFFAOYSA-N
XLogP2.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate (CID 3237508) is ethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of ethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate?
The InChIKey is AGYRBQYCZOBZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-2-26-19(23)15-5-3-6-16(13-15)20-18(22)14-8-10-21(11-9-14)28(24,25)17-7-4-12-27-17/h3-7,12-14H,2,8-11H2,1H3,(H,20,22).
What are the key properties of ethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate?
ethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate has a molecular weight of 422.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 3237508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).