1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea

C23H20F6N4O5S2 — CID 4684383

IUPAC1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(SCc3nc(OCC(F)(F)F)cc(OCC(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C23H20F6N4O5S2/c1-14-2-8-17(9-3-14)40(35,36)33-21(34)30-15-4-6-16(7-5-15)39-11-18-31-19(37-12-22(24,25)26)10-20(32-18)38-13-23(27,28)29/h2-10H,11-13H2,1H3,(H2,30,33,34)
InChIKeyMGCZQGAHLWNYFZ-UHFFFAOYSA-N
MW610.56 g/mol
LogP5.47
Rot. Bonds10

About 1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea

1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 4684383) has the molecular formula C23H20F6N4O5S2 and a molecular weight of 610.56 g/mol. Its IUPAC name is 1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID4684383
Molecular FormulaC23H20F6N4O5S2
Molecular Weight610.56 g/mol
Exact Mass610.08
IUPAC Name1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(SCc3nc(OCC(F)(F)F)cc(OCC(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C23H20F6N4O5S2/c1-14-2-8-17(9-3-14)40(35,36)33-21(34)30-15-4-6-16(7-5-15)39-11-18-31-19(37-12-22(24,25)26)10-20(32-18)38-13-23(27,28)29/h2-10H,11-13H2,1H3,(H2,30,33,34)
InChIKeyMGCZQGAHLWNYFZ-UHFFFAOYSA-N
XLogP5.47
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea (CID 4684383) is 1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(SCc3nc(OCC(F)(F)F)cc(OCC(F)(F)F)n3)cc2)cc1.
What is the InChIKey of 1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is MGCZQGAHLWNYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N4O5S2/c1-14-2-8-17(9-3-14)40(35,36)33-21(34)30-15-4-6-16(7-5-15)39-11-18-31-19(37-12-22(24,25)26)10-20(32-18)38-13-23(27,28)29/h2-10H,11-13H2,1H3,(H2,30,33,34).
What are the key properties of 1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 610.56 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 4684383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).