4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C9H7BrClF4NO2S — CID 121303979

IUPAC4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C9H7BrClF4NO2S/c1-16(4-9(13,14)15)19(17,18)6-3-2-5(10)7(11)8(6)12/h2-3H,4H2,1H3
InChIKeyRDEAEAVJCPUONM-UHFFFAOYSA-N
MW384.58 g/mol
LogP3.42
Rot. Bonds3

About 4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 121303979) has the molecular formula C9H7BrClF4NO2S and a molecular weight of 384.58 g/mol. Its IUPAC name is 4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID121303979
Molecular FormulaC9H7BrClF4NO2S
Molecular Weight384.58 g/mol
Exact Mass382.90
IUPAC Name4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C9H7BrClF4NO2S/c1-16(4-9(13,14)15)19(17,18)6-3-2-5(10)7(11)8(6)12/h2-3H,4H2,1H3
InChIKeyRDEAEAVJCPUONM-UHFFFAOYSA-N
XLogP3.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

CID 50998105
CID 50998105
CID 50998118
CID 50998118
CID 121302013
CID 121302013
CID 121302014
CID 121302014
CID 121302224
CID 121302224
CID 121302225
CID 121302225
CID 121303730
CID 121303730
CID 121303732
CID 121303732
CID 121303757
CID 121303757
CID 121303758
CID 121303758
CID 121303840
CID 121303840
CID 121303930
CID 121303930

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 121303979) is 4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CN(CC(F)(F)F)S(=O)(=O)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is RDEAEAVJCPUONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF4NO2S/c1-16(4-9(13,14)15)19(17,18)6-3-2-5(10)7(11)8(6)12/h2-3H,4H2,1H3.
What are the key properties of 4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 384.58 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 121303979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).