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

C15H9ClF5NO3S — CID 170318863

IUPACN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C15H9ClF5NO3S/c1-2-12(23)22-26(24,25)11-3-6(8(17)4-7(11)16)13-9(18)5-10(19)14(20)15(13)21/h3-5H,2H2,1H3,(H,22,23)
InChIKeyZAPBOWHVXCFRBD-UHFFFAOYSA-N
MW413.75 g/mol
LogP3.92
Rot. Bonds4

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

N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropanamide (PubChem CID 170318863) has the molecular formula C15H9ClF5NO3S and a molecular weight of 413.75 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropanamide
PubChem CID170318863
Molecular FormulaC15H9ClF5NO3S
Molecular Weight413.75 g/mol
Exact Mass412.99
IUPAC NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C15H9ClF5NO3S/c1-2-12(23)22-26(24,25)11-3-6(8(17)4-7(11)16)13-9(18)5-10(19)14(20)15(13)21/h3-5H,2H2,1H3,(H,22,23)
InChIKeyZAPBOWHVXCFRBD-UHFFFAOYSA-N
XLogP3.92
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.75
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropanamide?
The IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropanamide (CID 170318863) is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropanamide?
The canonical SMILES for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropanamide is CCC(=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]sulfonylpropanamide?
The InChIKey is ZAPBOWHVXCFRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF5NO3S/c1-2-12(23)22-26(24,25)11-3-6(8(17)4-7(11)16)13-9(18)5-10(19)14(20)15(13)21/h3-5H,2H2,1H3,(H,22,23).
What are the key properties of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropanamide?
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylpropanamide has a molecular weight of 413.75 g/mol, XLogP of 3.92, 4 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]sulfonylpropanamide is sourced from PubChem (CID 170318863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).