[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate

C20H25N5O5S — CID 55601871

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESNS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C2CCCCN2c2ncccn2)cc1
InChIInChI=1S/C20H25N5O5S/c21-31(28,29)16-7-5-15(6-8-16)9-12-22-18(26)14-30-19(27)17-4-1-2-13-25(17)20-23-10-3-11-24-20/h3,5-8,10-11,17H,1-2,4,9,12-14H2,(H,22,26)(H2,21,28,29)
InChIKeyKSQQEKHSTMGIIU-UHFFFAOYSA-N
MW447.52 g/mol
LogP0.38
Rot. Bonds8

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate (PubChem CID 55601871) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
PubChem CID55601871
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESNS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C2CCCCN2c2ncccn2)cc1
InChIInChI=1S/C20H25N5O5S/c21-31(28,29)16-7-5-15(6-8-16)9-12-22-18(26)14-30-19(27)17-4-1-2-13-25(17)20-23-10-3-11-24-20/h3,5-8,10-11,17H,1-2,4,9,12-14H2,(H,22,26)(H2,21,28,29)
InChIKeyKSQQEKHSTMGIIU-UHFFFAOYSA-N
XLogP0.38
TPSA144.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601875
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368665
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4830325
[2-(3,5-difluoroanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601869
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 46601290
trans-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019903
2-[(2R)-2-methylpiperidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2698032
N'-cyclohexyl-N-[2-(4-sulfamoylphenyl)ethyl]propanediamide
CID 108942543
4-[2-[[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112896861
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998706
2-(4-cyclopentylpiperazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 34422322
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2120588

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate (CID 55601871) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate is NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C2CCCCN2c2ncccn2)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The InChIKey is KSQQEKHSTMGIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c21-31(28,29)16-7-5-15(6-8-16)9-12-22-18(26)14-30-19(27)17-4-1-2-13-25(17)20-23-10-3-11-24-20/h3,5-8,10-11,17H,1-2,4,9,12-14H2,(H,22,26)(H2,21,28,29).
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate is sourced from PubChem (CID 55601871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).