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

C17H12ClF6NO3S — CID 170318825

IUPACN-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide
SMILESCC(C)CC(=O)NS(=O)(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C17H12ClF6NO3S/c1-6(2)3-11(26)25-29(27,28)10-4-7(9(19)5-8(10)18)12-13(20)15(22)17(24)16(23)14(12)21/h4-6H,3H2,1-2H3,(H,25,26)
InChIKeyYEUUSSIAUDXSPA-UHFFFAOYSA-N
MW459.80 g/mol
LogP4.69
Rot. Bonds5

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

N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide (PubChem CID 170318825) has the molecular formula C17H12ClF6NO3S and a molecular weight of 459.80 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide
PubChem CID170318825
Molecular FormulaC17H12ClF6NO3S
Molecular Weight459.80 g/mol
Exact Mass459.01
IUPAC NameN-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide
SMILESCC(C)CC(=O)NS(=O)(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C17H12ClF6NO3S/c1-6(2)3-11(26)25-29(27,28)10-4-7(9(19)5-8(10)18)12-13(20)15(22)17(24)16(23)14(12)21/h4-6H,3H2,1-2H3,(H,25,26)
InChIKeyYEUUSSIAUDXSPA-UHFFFAOYSA-N
XLogP4.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.80
LogP ≤ 54.69
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

N-(5-acetyl-2-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide
CID 71847388
trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide
CID 164639691
N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide
CID 146335155
1-[2-Chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexane-1-carboxamide
CID 169794008
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methylprop-2-enamide
CID 169796078
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 170318804
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide
CID 170318807
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-hydroxyacetamide
CID 170318816
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiane-4-carboxamide
CID 170318817
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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide?
The IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide (CID 170318825) is N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide?
The canonical SMILES for N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide is CC(C)CC(=O)NS(=O)(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide?
The InChIKey is YEUUSSIAUDXSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF6NO3S/c1-6(2)3-11(26)25-29(27,28)10-4-7(9(19)5-8(10)18)12-13(20)15(22)17(24)16(23)14(12)21/h4-6H,3H2,1-2H3,(H,25,26).
What are the key properties of N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide?
N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide has a molecular weight of 459.80 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide is sourced from PubChem (CID 170318825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).