3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea

C15H9ClF6N2O3S — CID 170318814

IUPAC3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea
SMILESCN(C)C(=O)NS(=O)(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C15H9ClF6N2O3S/c1-24(2)15(25)23-28(26,27)8-3-5(7(17)4-6(8)16)9-10(18)12(20)14(22)13(21)11(9)19/h3-4H,1-2H3,(H,23,25)
InChIKeyZVLINBWGGSQERB-UHFFFAOYSA-N
MW446.76 g/mol
LogP3.80
Rot. Bonds3

About 3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea

3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea (PubChem CID 170318814) has the molecular formula C15H9ClF6N2O3S and a molecular weight of 446.76 g/mol. Its IUPAC name is 3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea
PubChem CID170318814
Molecular FormulaC15H9ClF6N2O3S
Molecular Weight446.76 g/mol
Exact Mass445.99
IUPAC Name3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea
SMILESCN(C)C(=O)NS(=O)(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C15H9ClF6N2O3S/c1-24(2)15(25)23-28(26,27)8-3-5(7(17)4-6(8)16)9-10(18)12(20)14(22)13(21)11(9)19/h3-4H,1-2H3,(H,23,25)
InChIKeyZVLINBWGGSQERB-UHFFFAOYSA-N
XLogP3.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.76
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-4-fluoro-5-(2,3,4,5-tetrafluorophenyl)benzenesulfonamide
CID 169794643
N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylpropanamide
CID 170318813
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methylpropanamide
CID 170318818
N-[2-chloro-4-fluoro-5-(2,3,4,5-tetrafluorophenyl)phenyl]sulfonylpropanamide
CID 170318820
N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide
CID 170318821
2-Chloro-4-fluoro-5-(2,4,6-trifluorophenyl)benzenesulfonamide
CID 170318827
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide
CID 170318829
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide
CID 170318831
[2-Chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcarbamic acid
CID 170318838
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylacetamide
CID 170318843
N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2,2,2-trifluoroacetamide
CID 170318845
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide
CID 170318851

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea?
The IUPAC name of 3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea (CID 170318814) is 3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea.
What is the SMILES notation for 3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea?
The canonical SMILES for 3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea is CN(C)C(=O)NS(=O)(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea?
The InChIKey is ZVLINBWGGSQERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF6N2O3S/c1-24(2)15(25)23-28(26,27)8-3-5(7(17)4-6(8)16)9-10(18)12(20)14(22)13(21)11(9)19/h3-4H,1-2H3,(H,23,25).
What are the key properties of 3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea?
3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea has a molecular weight of 446.76 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea is sourced from PubChem (CID 170318814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).