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

C17H13ClF5NO3S — CID 170318844

IUPACN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-3-methylbutanamide
SMILESCC(C)CC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C17H13ClF5NO3S/c1-7(2)3-14(25)24-28(26,27)13-4-8(10(19)5-9(13)18)15-11(20)6-12(21)16(22)17(15)23/h4-7H,3H2,1-2H3,(H,24,25)
InChIKeyAOOPBLAZYNBVOI-UHFFFAOYSA-N
MW441.81 g/mol
LogP4.55
Rot. Bonds5

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

N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-3-methylbutanamide (PubChem CID 170318844) has the molecular formula C17H13ClF5NO3S and a molecular weight of 441.81 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-3-methylbutanamide
PubChem CID170318844
Molecular FormulaC17H13ClF5NO3S
Molecular Weight441.81 g/mol
Exact Mass441.02
IUPAC NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-3-methylbutanamide
SMILESCC(C)CC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C17H13ClF5NO3S/c1-7(2)3-14(25)24-28(26,27)13-4-8(10(19)5-9(13)18)15-11(20)6-12(21)16(22)17(15)23/h4-7H,3H2,1-2H3,(H,24,25)
InChIKeyAOOPBLAZYNBVOI-UHFFFAOYSA-N
XLogP4.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.81
LogP ≤ 54.55
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-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-3-methylbutanamide?
The IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-3-methylbutanamide (CID 170318844) is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-3-methylbutanamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-3-methylbutanamide?
The canonical SMILES for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-3-methylbutanamide is CC(C)CC(=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-3-methylbutanamide?
The InChIKey is AOOPBLAZYNBVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF5NO3S/c1-7(2)3-14(25)24-28(26,27)13-4-8(10(19)5-9(13)18)15-11(20)6-12(21)16(22)17(15)23/h4-7H,3H2,1-2H3,(H,24,25).
What are the key properties of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-3-methylbutanamide?
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-3-methylbutanamide has a molecular weight of 441.81 g/mol, XLogP of 4.55, 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]sulfonyl-3-methylbutanamide is sourced from PubChem (CID 170318844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).