4-bromo-3-chloro-2-fluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

C9H7BrClF4NO2S — CID 121303730

IUPAC4-bromo-3-chloro-2-fluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Br)c(Cl)c1F)C(F)(F)F
InChIInChI=1S/C9H7BrClF4NO2S/c1-4(9(13,14)15)16-19(17,18)6-3-2-5(10)7(11)8(6)12/h2-4,16H,1H3/t4-/m0/s1
InChIKeyJBSXVURKLSXOLP-BYPYZUCNSA-N
MW384.58 g/mol
LogP3.47
Rot. Bonds3

About 4-bromo-3-chloro-2-fluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

4-bromo-3-chloro-2-fluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (PubChem CID 121303730) 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-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-chloro-2-fluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
PubChem CID121303730
Molecular FormulaC9H7BrClF4NO2S
Molecular Weight384.58 g/mol
Exact Mass382.90
IUPAC Name4-bromo-3-chloro-2-fluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Br)c(Cl)c1F)C(F)(F)F
InChIInChI=1S/C9H7BrClF4NO2S/c1-4(9(13,14)15)16-19(17,18)6-3-2-5(10)7(11)8(6)12/h2-4,16H,1H3/t4-/m0/s1
InChIKeyJBSXVURKLSXOLP-BYPYZUCNSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.58
LogP ≤ 53.47
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-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-chloro-2-fluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (CID 121303730) is 4-bromo-3-chloro-2-fluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-chloro-2-fluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-chloro-2-fluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(Br)c(Cl)c1F)C(F)(F)F.
What is the InChIKey of 4-bromo-3-chloro-2-fluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The InChIKey is JBSXVURKLSXOLP-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H7BrClF4NO2S/c1-4(9(13,14)15)16-19(17,18)6-3-2-5(10)7(11)8(6)12/h2-4,16H,1H3/t4-/m0/s1.
What are the key properties of 4-bromo-3-chloro-2-fluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
4-bromo-3-chloro-2-fluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide has a molecular weight of 384.58 g/mol, XLogP of 3.47, 3 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-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 121303730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).