1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea

C15H13ClF4N4O3S2 — CID 88724206

IUPAC1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2SC(F)(F)C(F)(F)Cl)n1
InChIInChI=1S/C15H13ClF4N4O3S2/c1-8-7-9(2)22-12(21-8)23-13(25)24-29(26,27)11-6-4-3-5-10(11)28-15(19,20)14(16,17)18/h3-7H,1-2H3,(H2,21,22,23,24,25)
InChIKeyQRWNCOYKXPYNBC-UHFFFAOYSA-N
MW472.87 g/mol
LogP4.12
Rot. Bonds6

About 1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea

1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea (PubChem CID 88724206) has the molecular formula C15H13ClF4N4O3S2 and a molecular weight of 472.87 g/mol. Its IUPAC name is 1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea
PubChem CID88724206
Molecular FormulaC15H13ClF4N4O3S2
Molecular Weight472.87 g/mol
Exact Mass472.01
IUPAC Name1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2SC(F)(F)C(F)(F)Cl)n1
InChIInChI=1S/C15H13ClF4N4O3S2/c1-8-7-9(2)22-12(21-8)23-13(25)24-29(26,27)11-6-4-3-5-10(11)28-15(19,20)14(16,17)18/h3-7H,1-2H3,(H2,21,22,23,24,25)
InChIKeyQRWNCOYKXPYNBC-UHFFFAOYSA-N
XLogP4.12
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.87
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea?
The IUPAC name of 1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea (CID 88724206) is 1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea?
The canonical SMILES for 1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea is Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2SC(F)(F)C(F)(F)Cl)n1.
What is the InChIKey of 1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea?
The InChIKey is QRWNCOYKXPYNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF4N4O3S2/c1-8-7-9(2)22-12(21-8)23-13(25)24-29(26,27)11-6-4-3-5-10(11)28-15(19,20)14(16,17)18/h3-7H,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea?
1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea has a molecular weight of 472.87 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylphenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea is sourced from PubChem (CID 88724206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).