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

C21H21N3O5S2 — CID 1481613

IUPACethyl 4-[3-[(4-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H21N3O5S2/c1-4-28-20(25)18-13-22-21(30-3)23-19(18)29-16-7-5-6-15(12-16)24-31(26,27)17-10-8-14(2)9-11-17/h5-13,24H,4H2,1-3H3
InChIKeyGWLRNUFWTQXMFE-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.28
Rot. Bonds8

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

ethyl 4-[3-[(4-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 1481613) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 4-[3-[(4-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID1481613
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Nameethyl 4-[3-[(4-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H21N3O5S2/c1-4-28-20(25)18-13-22-21(30-3)23-19(18)29-16-7-5-6-15(12-16)24-31(26,27)17-10-8-14(2)9-11-17/h5-13,24H,4H2,1-3H3
InChIKeyGWLRNUFWTQXMFE-UHFFFAOYSA-N
XLogP4.28
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.28
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-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-[(4-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate (CID 1481613) is ethyl 4-[3-[(4-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(4-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[(4-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 4-[3-[(4-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is GWLRNUFWTQXMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-4-28-20(25)18-13-22-21(30-3)23-19(18)29-16-7-5-6-15(12-16)24-31(26,27)17-10-8-14(2)9-11-17/h5-13,24H,4H2,1-3H3.
What are the key properties of ethyl 4-[3-[(4-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[3-[(4-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.28, 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-methylphenyl)sulfonylamino]phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1481613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).