2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide

C9H8BrFN2O2S — CID 97243590

IUPAC2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide
SMILESC[C@@H](C#N)NS(=O)(=O)c1c(F)cccc1Br
InChIInChI=1S/C9H8BrFN2O2S/c1-6(5-12)13-16(14,15)9-7(10)3-2-4-8(9)11/h2-4,6,13H,1H3/t6-/m0/s1
InChIKeyDREDGWXNXMXYND-LURJTMIESA-N
MW307.14 g/mol
LogP1.78
Rot. Bonds3

About 2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide

2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide (PubChem CID 97243590) has the molecular formula C9H8BrFN2O2S and a molecular weight of 307.14 g/mol. Its IUPAC name is 2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide
PubChem CID97243590
Molecular FormulaC9H8BrFN2O2S
Molecular Weight307.14 g/mol
Exact Mass305.95
IUPAC Name2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide
SMILESC[C@@H](C#N)NS(=O)(=O)c1c(F)cccc1Br
InChIInChI=1S/C9H8BrFN2O2S/c1-6(5-12)13-16(14,15)9-7(10)3-2-4-8(9)11/h2-4,6,13H,1H3/t6-/m0/s1
InChIKeyDREDGWXNXMXYND-LURJTMIESA-N
XLogP1.78
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide (CID 97243590) is 2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide is C[C@@H](C#N)NS(=O)(=O)c1c(F)cccc1Br.
What is the InChIKey of 2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide?
The InChIKey is DREDGWXNXMXYND-LURJTMIESA-N. The full InChI is InChI=1S/C9H8BrFN2O2S/c1-6(5-12)13-16(14,15)9-7(10)3-2-4-8(9)11/h2-4,6,13H,1H3/t6-/m0/s1.
What are the key properties of 2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide?
2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide has a molecular weight of 307.14 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1S)-1-cyanoethyl]-6-fluorobenzenesulfonamide is sourced from PubChem (CID 97243590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).