propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate

C22H28N2O6S — CID 25204244

IUPACpropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1
InChIInChI=1S/C22H28N2O6S/c1-16(2)29-22(26)23-12-4-5-18(10-13-23)30-19-11-14-24(21(25)15-19)17-6-8-20(9-7-17)31(3,27)28/h6-9,11,14-16,18H,4-5,10,12-13H2,1-3H3
InChIKeyDRWSBUQCWOFAFF-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.02
Rot. Bonds5

About propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate

propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate (PubChem CID 25204244) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate
PubChem CID25204244
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Namepropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1
InChIInChI=1S/C22H28N2O6S/c1-16(2)29-22(26)23-12-4-5-18(10-13-23)30-19-11-14-24(21(25)15-19)17-6-8-20(9-7-17)31(3,27)28/h6-9,11,14-16,18H,4-5,10,12-13H2,1-3H3
InChIKeyDRWSBUQCWOFAFF-UHFFFAOYSA-N
XLogP3.02
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate (CID 25204244) is propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate is CC(C)OC(=O)N1CCCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1.
What is the InChIKey of propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate?
The InChIKey is DRWSBUQCWOFAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-16(2)29-22(26)23-12-4-5-18(10-13-23)30-19-11-14-24(21(25)15-19)17-6-8-20(9-7-17)31(3,27)28/h6-9,11,14-16,18H,4-5,10,12-13H2,1-3H3.
What are the key properties of propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate?
propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]azepane-1-carboxylate is sourced from PubChem (CID 25204244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).