ethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate

C17H22N6O5S — CID 3197048

IUPACethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C17H22N6O5S/c1-2-28-15(24)11-18-17(25)13-7-9-23(10-8-13)29(26,27)14-5-3-12(4-6-14)16-19-21-22-20-16/h3-6,13H,2,7-11H2,1H3,(H,18,25)(H,19,20,21,22)
InChIKeyLNFIKFPZWVLJFK-UHFFFAOYSA-N
MW422.47 g/mol
LogP-0.05
Rot. Bonds7

About ethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate

ethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate (PubChem CID 3197048) has the molecular formula C17H22N6O5S and a molecular weight of 422.47 g/mol. Its IUPAC name is ethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate
PubChem CID3197048
Molecular FormulaC17H22N6O5S
Molecular Weight422.47 g/mol
Exact Mass422.14
IUPAC Nameethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C17H22N6O5S/c1-2-28-15(24)11-18-17(25)13-7-9-23(10-8-13)29(26,27)14-5-3-12(4-6-14)16-19-21-22-20-16/h3-6,13H,2,7-11H2,1H3,(H,18,25)(H,19,20,21,22)
InChIKeyLNFIKFPZWVLJFK-UHFFFAOYSA-N
XLogP-0.05
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate (CID 3197048) is ethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of ethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate?
The InChIKey is LNFIKFPZWVLJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O5S/c1-2-28-15(24)11-18-17(25)13-7-9-23(10-8-13)29(26,27)14-5-3-12(4-6-14)16-19-21-22-20-16/h3-6,13H,2,7-11H2,1H3,(H,18,25)(H,19,20,21,22).
What are the key properties of ethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate?
ethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate has a molecular weight of 422.47 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 3197048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).