1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide

C9H8BrFN2O2S — CID 83083739

IUPAC1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide
SMILESCc1c(F)cc(C#N)cc1NS(=O)(=O)CBr
InChIInChI=1S/C9H8BrFN2O2S/c1-6-8(11)2-7(4-12)3-9(6)13-16(14,15)5-10/h2-3,13H,5H2,1H3
InChIKeyCINMDRJQPZHURB-UHFFFAOYSA-N
MW307.14 g/mol
LogP2.10
Rot. Bonds3

About 1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide

1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide (PubChem CID 83083739) has the molecular formula C9H8BrFN2O2S and a molecular weight of 307.14 g/mol. Its IUPAC name is 1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide
PubChem CID83083739
Molecular FormulaC9H8BrFN2O2S
Molecular Weight307.14 g/mol
Exact Mass305.95
IUPAC Name1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide
SMILESCc1c(F)cc(C#N)cc1NS(=O)(=O)CBr
InChIInChI=1S/C9H8BrFN2O2S/c1-6-8(11)2-7(4-12)3-9(6)13-16(14,15)5-10/h2-3,13H,5H2,1H3
InChIKeyCINMDRJQPZHURB-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(5-cyano-3-fluoro-2-methylphenyl)sulfamoyl]propanoic acid
CID 43715608
N-(5-cyano-3-fluoro-2-methylphenyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 61274022
5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide
CID 114014772
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
2-chloro-N-(5-cyano-3-fluoro-2-methylphenyl)pyridine-3-sulfonamide
CID 61045161
3-fluoro-4-methyl-5-(pentylamino)benzonitrile
CID 43728241
3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile
CID 43728330
2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79797820
3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 62391432
3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide
CID 60841231
N-(5-cyano-3-fluoro-2-methylphenyl)-4-hydroxypentanamide
CID 79200626
3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide (CID 83083739) is 1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide is Cc1c(F)cc(C#N)cc1NS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide?
The InChIKey is CINMDRJQPZHURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2O2S/c1-6-8(11)2-7(4-12)3-9(6)13-16(14,15)5-10/h2-3,13H,5H2,1H3.
What are the key properties of 1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide?
1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide has a molecular weight of 307.14 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide is sourced from PubChem (CID 83083739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).