tert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate

C18H18N2O4S — CID 139086460

IUPACtert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1cncc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C18H18N2O4S/c1-18(2,3)24-17(21)12-25(22,23)16-8-15(10-20-11-16)14-6-4-13(9-19)5-7-14/h4-8,10-11H,12H2,1-3H3
InChIKeyVLVLPTYAYCBNAA-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate

tert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate (PubChem CID 139086460) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is tert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate
PubChem CID139086460
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Nametert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1cncc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C18H18N2O4S/c1-18(2,3)24-17(21)12-25(22,23)16-8-15(10-20-11-16)14-6-4-13(9-19)5-7-14/h4-8,10-11H,12H2,1-3H3
InChIKeyVLVLPTYAYCBNAA-UHFFFAOYSA-N
XLogP2.74
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate?
The IUPAC name of tert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate (CID 139086460) is tert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate is CC(C)(C)OC(=O)CS(=O)(=O)c1cncc(-c2ccc(C#N)cc2)c1.
What is the InChIKey of tert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate?
The InChIKey is VLVLPTYAYCBNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-18(2,3)24-17(21)12-25(22,23)16-8-15(10-20-11-16)14-6-4-13(9-19)5-7-14/h4-8,10-11H,12H2,1-3H3.
What are the key properties of tert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate?
tert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate has a molecular weight of 358.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(4-cyanophenyl)-3-pyridinyl]sulfonyl]acetate is sourced from PubChem (CID 139086460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).