ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate

C20H19N3O5S2 — CID 1481618

IUPACethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H19N3O5S2/c1-3-27-19(24)17-13-21-20(29-2)22-18(17)28-15-9-7-8-14(12-15)23-30(25,26)16-10-5-4-6-11-16/h4-13,23H,3H2,1-2H3
InChIKeyAAOCSIJBSWKPFU-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.97
Rot. Bonds8

About ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 1481618) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID1481618
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Nameethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H19N3O5S2/c1-3-27-19(24)17-13-21-20(29-2)22-18(17)28-15-9-7-8-14(12-15)23-30(25,26)16-10-5-4-6-11-16/h4-13,23H,3H2,1-2H3
InChIKeyAAOCSIJBSWKPFU-UHFFFAOYSA-N
XLogP3.97
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate (CID 1481618) is ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is AAOCSIJBSWKPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-3-27-19(24)17-13-21-20(29-2)22-18(17)28-15-9-7-8-14(12-15)23-30(25,26)16-10-5-4-6-11-16/h4-13,23H,3H2,1-2H3.
What are the key properties of ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1481618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).