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

C16H11ClF5NO3S — CID 170318818

IUPACN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methylpropanamide
SMILESCC(C)C(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C16H11ClF5NO3S/c1-6(2)16(24)23-27(25,26)12-3-7(9(18)4-8(12)17)13-10(19)5-11(20)14(21)15(13)22/h3-6H,1-2H3,(H,23,24)
InChIKeySSDRELYDYXUJJO-UHFFFAOYSA-N
MW427.78 g/mol
LogP4.16
Rot. Bonds4

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

N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methylpropanamide (PubChem CID 170318818) 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]sulfonyl-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methylpropanamide
PubChem CID170318818
Molecular FormulaC16H11ClF5NO3S
Molecular Weight427.78 g/mol
Exact Mass427.01
IUPAC NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methylpropanamide
SMILESCC(C)C(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C16H11ClF5NO3S/c1-6(2)16(24)23-27(25,26)12-3-7(9(18)4-8(12)17)13-10(19)5-11(20)14(21)15(13)22/h3-6H,1-2H3,(H,23,24)
InChIKeySSDRELYDYXUJJO-UHFFFAOYSA-N
XLogP4.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.78
LogP ≤ 54.16
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]sulfonyl-2-methylpropanamide?
The IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methylpropanamide (CID 170318818) is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methylpropanamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methylpropanamide?
The canonical SMILES for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methylpropanamide is CC(C)C(=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]sulfonyl-2-methylpropanamide?
The InChIKey is SSDRELYDYXUJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF5NO3S/c1-6(2)16(24)23-27(25,26)12-3-7(9(18)4-8(12)17)13-10(19)5-11(20)14(21)15(13)22/h3-6H,1-2H3,(H,23,24).
What are the key properties of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methylpropanamide?
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methylpropanamide has a molecular weight of 427.78 g/mol, XLogP of 4.16, 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]sulfonyl-2-methylpropanamide is sourced from PubChem (CID 170318818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).