4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide

C11H10BrF6NO3S — CID 121302009

IUPAC4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(Br)c(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H10BrF6NO3S/c1-2-9(10(13,14)15)19-23(20,21)6-3-4-7(12)8(5-6)22-11(16,17)18/h3-5,9,19H,2H2,1H3/t9-/m0/s1
InChIKeyIZSRTGUUYSCYLR-VIFPVBQESA-N
MW430.16 g/mol
LogP3.97
Rot. Bonds5

About 4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 121302009) has the molecular formula C11H10BrF6NO3S and a molecular weight of 430.16 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID121302009
Molecular FormulaC11H10BrF6NO3S
Molecular Weight430.16 g/mol
Exact Mass428.95
IUPAC Name4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(Br)c(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H10BrF6NO3S/c1-2-9(10(13,14)15)19-23(20,21)6-3-4-7(12)8(5-6)22-11(16,17)18/h3-5,9,19H,2H2,1H3/t9-/m0/s1
InChIKeyIZSRTGUUYSCYLR-VIFPVBQESA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.16
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide with MolForge

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Related Compounds

4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 121302089
4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 121311876
N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide
CID 115755279
N-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrrole-3-sulfonamide
CID 159847586
4-bromo-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 103697155
4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 113242574
3-bromo-N-methyl-N-propyl-4-(trifluoromethoxy)benzenesulfonamide
CID 170743723
(3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 170430274
4-(triazol-2-yl)-N-[(2R)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide
CID 166300334
N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 165180286
4-bromo-3-ethoxy-N-ethylbenzenesulfonamide
CID 39845206
3-bromo-N-butan-2-yl-4-methylbenzenesulfonamide
CID 67008794

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide (CID 121302009) is 4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide is CC[C@H](NS(=O)(=O)c1ccc(Br)c(OC(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is IZSRTGUUYSCYLR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10BrF6NO3S/c1-2-9(10(13,14)15)19-23(20,21)6-3-4-7(12)8(5-6)22-11(16,17)18/h3-5,9,19H,2H2,1H3/t9-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 430.16 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 121302009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).