2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide

C13H7ClF5NO4S2 — CID 170318830

IUPAC2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C13H7ClF5NO4S2/c1-25(21,22)20-26(23,24)10-2-5(7(15)3-6(10)14)11-8(16)4-9(17)12(18)13(11)19/h2-4,20H,1H3
InChIKeyQKRZLCRQFYSYNN-UHFFFAOYSA-N
MW435.78 g/mol
LogP2.94
Rot. Bonds4

About 2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide

2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide (PubChem CID 170318830) has the molecular formula C13H7ClF5NO4S2 and a molecular weight of 435.78 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide
PubChem CID170318830
Molecular FormulaC13H7ClF5NO4S2
Molecular Weight435.78 g/mol
Exact Mass434.94
IUPAC Name2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C13H7ClF5NO4S2/c1-25(21,22)20-26(23,24)10-2-5(7(15)3-6(10)14)11-8(16)4-9(17)12(18)13(11)19/h2-4,20H,1H3
InChIKeyQKRZLCRQFYSYNN-UHFFFAOYSA-N
XLogP2.94
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.78
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide (CID 170318830) is 2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide is CS(=O)(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide?
The InChIKey is QKRZLCRQFYSYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF5NO4S2/c1-25(21,22)20-26(23,24)10-2-5(7(15)3-6(10)14)11-8(16)4-9(17)12(18)13(11)19/h2-4,20H,1H3.
What are the key properties of 2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide?
2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide has a molecular weight of 435.78 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-methylsulfonyl-5-(2,3,4,6-tetrafluorophenyl)benzenesulfonamide is sourced from PubChem (CID 170318830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).