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

C20H18FN3O5S2 — CID 1481614

IUPACethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FN3O5S2/c1-3-28-19(25)17-12-22-20(30-2)23-18(17)29-15-6-4-5-14(11-15)24-31(26,27)16-9-7-13(21)8-10-16/h4-12,24H,3H2,1-2H3
InChIKeyYPCWIPXWFXZUIE-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.11
Rot. Bonds8

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

ethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 1481614) has the molecular formula C20H18FN3O5S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is ethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID1481614
Molecular FormulaC20H18FN3O5S2
Molecular Weight463.51 g/mol
Exact Mass463.07
IUPAC Nameethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FN3O5S2/c1-3-28-19(25)17-12-22-20(30-2)23-18(17)29-15-6-4-5-14(11-15)24-31(26,27)16-9-7-13(21)8-10-16/h4-12,24H,3H2,1-2H3
InChIKeyYPCWIPXWFXZUIE-UHFFFAOYSA-N
XLogP4.11
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate (CID 1481614) is ethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of ethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is YPCWIPXWFXZUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S2/c1-3-28-19(25)17-12-22-20(30-2)23-18(17)29-15-6-4-5-14(11-15)24-31(26,27)16-9-7-13(21)8-10-16/h4-12,24H,3H2,1-2H3.
What are the key properties of ethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-fluorophenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1481614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).