4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide

C10H9BrClF4NO2S — CID 121303758

IUPAC4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(Br)c(Cl)c1F)C(F)(F)F
InChIInChI=1S/C10H9BrClF4NO2S/c1-2-7(10(14,15)16)17-20(18,19)6-4-3-5(11)8(12)9(6)13/h3-4,7,17H,2H2,1H3
InChIKeyIDBZJMRLJNALKB-UHFFFAOYSA-N
MW398.60 g/mol
LogP3.86
Rot. Bonds4

About 4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide

4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide (PubChem CID 121303758) has the molecular formula C10H9BrClF4NO2S and a molecular weight of 398.60 g/mol. Its IUPAC name is 4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide
PubChem CID121303758
Molecular FormulaC10H9BrClF4NO2S
Molecular Weight398.60 g/mol
Exact Mass396.92
IUPAC Name4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(Br)c(Cl)c1F)C(F)(F)F
InChIInChI=1S/C10H9BrClF4NO2S/c1-2-7(10(14,15)16)17-20(18,19)6-4-3-5(11)8(12)9(6)13/h3-4,7,17H,2H2,1H3
InChIKeyIDBZJMRLJNALKB-UHFFFAOYSA-N
XLogP3.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide (CID 121303758) is 4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide is CCC(NS(=O)(=O)c1ccc(Br)c(Cl)c1F)C(F)(F)F.
What is the InChIKey of 4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide?
The InChIKey is IDBZJMRLJNALKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF4NO2S/c1-2-7(10(14,15)16)17-20(18,19)6-4-3-5(11)8(12)9(6)13/h3-4,7,17H,2H2,1H3.
What are the key properties of 4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide?
4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide has a molecular weight of 398.60 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-2-fluoro-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 121303758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).