N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide

C16H11ClF5NO3S — CID 170318831

IUPACN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide
SMILESCCCC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C16H11ClF5NO3S/c1-2-3-13(24)23-27(25,26)12-4-7(9(18)5-8(12)17)14-10(19)6-11(20)15(21)16(14)22/h4-6H,2-3H2,1H3,(H,23,24)
InChIKeyXHNPXXRQXJDBJP-UHFFFAOYSA-N
MW427.78 g/mol
LogP4.31
Rot. Bonds5

About N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide

N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide (PubChem CID 170318831) has the molecular formula C16H11ClF5NO3S and a molecular weight of 427.78 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide
PubChem CID170318831
Molecular FormulaC16H11ClF5NO3S
Molecular Weight427.78 g/mol
Exact Mass427.01
IUPAC NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide
SMILESCCCC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C16H11ClF5NO3S/c1-2-3-13(24)23-27(25,26)12-4-7(9(18)5-8(12)17)14-10(19)6-11(20)15(21)16(14)22/h4-6H,2-3H2,1H3,(H,23,24)
InChIKeyXHNPXXRQXJDBJP-UHFFFAOYSA-N
XLogP4.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.78
LogP ≤ 54.31
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-(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-[2,4-difluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropanamide
CID 169794209
2-Chloro-4-fluoro-5-(2,3,4,5-tetrafluorophenyl)benzenesulfonamide
CID 169794643
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
3-[2-Chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-1,1-dimethylurea
CID 170318814
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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide?
The IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide (CID 170318831) is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide?
The canonical SMILES for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide is CCCC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide?
The InChIKey is XHNPXXRQXJDBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF5NO3S/c1-2-3-13(24)23-27(25,26)12-4-7(9(18)5-8(12)17)14-10(19)6-11(20)15(21)16(14)22/h4-6H,2-3H2,1H3,(H,23,24).
What are the key properties of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide?
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide has a molecular weight of 427.78 g/mol, XLogP of 4.31, 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-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylbutanamide is sourced from PubChem (CID 170318831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).