N-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide

C9H6BrF3N2O2S — CID 114042872

IUPACN-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide
SMILESN#CCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C9H6BrF3N2O2S/c10-7-2-1-6(9(11,12)13)5-8(7)15-18(16,17)4-3-14/h1-2,5,15H,4H2
InChIKeyBHNDLGWCTBGXGE-UHFFFAOYSA-N
MW343.12 g/mol
LogP2.73
Rot. Bonds3

About N-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide

N-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide (PubChem CID 114042872) has the molecular formula C9H6BrF3N2O2S and a molecular weight of 343.12 g/mol. Its IUPAC name is N-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide.

Molecular Properties

Compound NameN-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide
PubChem CID114042872
Molecular FormulaC9H6BrF3N2O2S
Molecular Weight343.12 g/mol
Exact Mass341.93
IUPAC NameN-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide
SMILESN#CCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C9H6BrF3N2O2S/c10-7-2-1-6(9(11,12)13)5-8(7)15-18(16,17)4-3-14/h1-2,5,15H,4H2
InChIKeyBHNDLGWCTBGXGE-UHFFFAOYSA-N
XLogP2.73
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-bromo-5-(trifluoromethyl)phenyl]-2-chloroethanesulfonamide
CID 114043489
1-amino-N-[2-bromo-5-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 106090013
N-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide
CID 130498678
N-(4-bromo-3-iodophenyl)-1-cyanomethanesulfonamide
CID 130498705
N-[2-cyano-4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 112556193
1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide
CID 83086802
N-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 3800442
1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide
CID 112556251
N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide
CID 107810838
N-[2-bromo-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 3673707
N-[2-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 22773510
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide?
The IUPAC name of N-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide (CID 114042872) is N-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide.
What is the SMILES notation for N-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide?
The canonical SMILES for N-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide is N#CCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of N-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide?
The InChIKey is BHNDLGWCTBGXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O2S/c10-7-2-1-6(9(11,12)13)5-8(7)15-18(16,17)4-3-14/h1-2,5,15H,4H2.
What are the key properties of N-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide?
N-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide has a molecular weight of 343.12 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyanomethanesulfonamide is sourced from PubChem (CID 114042872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).