4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide

C10H10BrFN2O3S — CID 97345875

IUPAC4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N[C@@H](C)C#N
InChIInChI=1S/C10H10BrFN2O3S/c1-6(5-13)14-18(15,16)10-4-8(12)7(11)3-9(10)17-2/h3-4,6,14H,1-2H3/t6-/m0/s1
InChIKeyLZLDSPLCAZLVAA-LURJTMIESA-N
MW337.17 g/mol
LogP1.79
Rot. Bonds4

About 4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide

4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide (PubChem CID 97345875) has the molecular formula C10H10BrFN2O3S and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide
PubChem CID97345875
Molecular FormulaC10H10BrFN2O3S
Molecular Weight337.17 g/mol
Exact Mass335.96
IUPAC Name4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N[C@@H](C)C#N
InChIInChI=1S/C10H10BrFN2O3S/c1-6(5-13)14-18(15,16)10-4-8(12)7(11)3-9(10)17-2/h3-4,6,14H,1-2H3/t6-/m0/s1
InChIKeyLZLDSPLCAZLVAA-LURJTMIESA-N
XLogP1.79
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide?
The IUPAC name of 4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide (CID 97345875) is 4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide is COc1cc(Br)c(F)cc1S(=O)(=O)N[C@@H](C)C#N.
What is the InChIKey of 4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide?
The InChIKey is LZLDSPLCAZLVAA-LURJTMIESA-N. The full InChI is InChI=1S/C10H10BrFN2O3S/c1-6(5-13)14-18(15,16)10-4-8(12)7(11)3-9(10)17-2/h3-4,6,14H,1-2H3/t6-/m0/s1.
What are the key properties of 4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide?
4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide has a molecular weight of 337.17 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 97345875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).