4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide

C10H10BrClF3NO2S — CID 79040165

IUPAC4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1ccc(Br)cc1Cl
InChIInChI=1S/C10H10BrClF3NO2S/c11-7-2-3-9(8(12)6-7)19(17,18)16-5-1-4-10(13,14)15/h2-3,6,16H,1,4-5H2
InChIKeyVTPXVECOMNLCNM-UHFFFAOYSA-N
MW380.61 g/mol
LogP3.72
Rot. Bonds5

About 4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide

4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide (PubChem CID 79040165) has the molecular formula C10H10BrClF3NO2S and a molecular weight of 380.61 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
PubChem CID79040165
Molecular FormulaC10H10BrClF3NO2S
Molecular Weight380.61 g/mol
Exact Mass378.93
IUPAC Name4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1ccc(Br)cc1Cl
InChIInChI=1S/C10H10BrClF3NO2S/c11-7-2-3-9(8(12)6-7)19(17,18)16-5-1-4-10(13,14)15/h2-3,6,16H,1,4-5H2
InChIKeyVTPXVECOMNLCNM-UHFFFAOYSA-N
XLogP3.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.61
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide (CID 79040165) is 4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide is O=S(=O)(NCCCC(F)(F)F)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The InChIKey is VTPXVECOMNLCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF3NO2S/c11-7-2-3-9(8(12)6-7)19(17,18)16-5-1-4-10(13,14)15/h2-3,6,16H,1,4-5H2.
What are the key properties of 4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide has a molecular weight of 380.61 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide is sourced from PubChem (CID 79040165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).