ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate

C19H25N3O6S — CID 46781538

IUPACethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate
SMILES[2H]C([2H])([2H])C([2H])([2H])C1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)OCC)cc2)C1=O
InChIInChI=1S/C19H25N3O6S/c1-4-16-13(3)12-22(17(16)23)18(24)20-11-10-14-6-8-15(9-7-14)29(26,27)21-19(25)28-5-2/h6-9H,4-5,10-12H2,1-3H3,(H,20,24)(H,21,25)/i1D3,4D2
InChIKeyQPESVQUXCCFSRB-SGEUAGPISA-N
MW428.52 g/mol
LogP1.94
Rot. Bonds8

About ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate

ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate (PubChem CID 46781538) has the molecular formula C19H25N3O6S and a molecular weight of 428.52 g/mol. Its IUPAC name is ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate
PubChem CID46781538
Molecular FormulaC19H25N3O6S
Molecular Weight428.52 g/mol
Exact Mass428.18
IUPAC Nameethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate
SMILES[2H]C([2H])([2H])C([2H])([2H])C1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)OCC)cc2)C1=O
InChIInChI=1S/C19H25N3O6S/c1-4-16-13(3)12-22(17(16)23)18(24)20-11-10-14-6-8-15(9-7-14)29(26,27)21-19(25)28-5-2/h6-9H,4-5,10-12H2,1-3H3,(H,20,24)(H,21,25)/i1D3,4D2
InChIKeyQPESVQUXCCFSRB-SGEUAGPISA-N
XLogP1.94
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate?
The IUPAC name of ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate (CID 46781538) is ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate is [2H]C([2H])([2H])C([2H])([2H])C1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)OCC)cc2)C1=O.
What is the InChIKey of ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate?
The InChIKey is QPESVQUXCCFSRB-SGEUAGPISA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-4-16-13(3)12-22(17(16)23)18(24)20-11-10-14-6-8-15(9-7-14)29(26,27)21-19(25)28-5-2/h6-9H,4-5,10-12H2,1-3H3,(H,20,24)(H,21,25)/i1D3,4D2.
What are the key properties of ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate?
ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate has a molecular weight of 428.52 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 46781538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).