N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide

C12H15FN2O2S — CID 84593754

IUPACN-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide
SMILESCCCN(CC#N)S(=O)(=O)c1cccc(F)c1C
InChIInChI=1S/C12H15FN2O2S/c1-3-8-15(9-7-14)18(16,17)12-6-4-5-11(13)10(12)2/h4-6H,3,8-9H2,1-2H3
InChIKeyGYGYQYURXGKFNR-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.06
Rot. Bonds5

About N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide

N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide (PubChem CID 84593754) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide
PubChem CID84593754
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC NameN-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide
SMILESCCCN(CC#N)S(=O)(=O)c1cccc(F)c1C
InChIInChI=1S/C12H15FN2O2S/c1-3-8-15(9-7-14)18(16,17)12-6-4-5-11(13)10(12)2/h4-6H,3,8-9H2,1-2H3
InChIKeyGYGYQYURXGKFNR-UHFFFAOYSA-N
XLogP2.06
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 86819724
3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid
CID 63742974
N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide
CID 86861078
3-(dipropylsulfamoyl)-2-methylbenzoic acid
CID 63742799
N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide
CID 82854137
N-(cyanomethyl)-N-propylsulfamoyl fluoride
CID 150564353
N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide
CID 61225483
N,N-bis(cyanomethyl)naphthalene-1-sulfonamide
CID 115684138
1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid
CID 136572277
2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile
CID 136543390
2-[(2,6-difluorophenyl)sulfonyl-propylamino]acetic acid
CID 61007874
2-amino-N,N-dipropylbenzenesulfonamide
CID 16783844

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide (CID 84593754) is N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide is CCCN(CC#N)S(=O)(=O)c1cccc(F)c1C.
What is the InChIKey of N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide?
The InChIKey is GYGYQYURXGKFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-3-8-15(9-7-14)18(16,17)12-6-4-5-11(13)10(12)2/h4-6H,3,8-9H2,1-2H3.
What are the key properties of N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide?
N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide has a molecular weight of 270.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 84593754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).