N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide

C11H13FN2O2S — CID 63359397

IUPACN-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc(C#N)cc1F
InChIInChI=1S/C11H13FN2O2S/c1-2-5-17(15,16)14-8-10-4-3-9(7-13)6-11(10)12/h3-4,6,14H,2,5,8H2,1H3
InChIKeyUMUDJTNTCKVZLC-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.53
Rot. Bonds5

About N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide

N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide (PubChem CID 63359397) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide
PubChem CID63359397
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC NameN-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc(C#N)cc1F
InChIInChI=1S/C11H13FN2O2S/c1-2-5-17(15,16)14-8-10-4-3-9(7-13)6-11(10)12/h3-4,6,14H,2,5,8H2,1H3
InChIKeyUMUDJTNTCKVZLC-UHFFFAOYSA-N
XLogP1.53
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide
CID 63359750
N-[(4-cyano-2-fluorophenyl)methyl]-1,1-difluoromethanesulfonamide
CID 63359572
methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate
CID 63359222
N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide
CID 104709881
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide
CID 63359526
N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide
CID 63359705
3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile
CID 75377294
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
N-[(4-cyano-2-fluorophenyl)methyl]nonanamide
CID 63547890
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide?
The IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide (CID 63359397) is N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1ccc(C#N)cc1F.
What is the InChIKey of N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide?
The InChIKey is UMUDJTNTCKVZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-2-5-17(15,16)14-8-10-4-3-9(7-13)6-11(10)12/h3-4,6,14H,2,5,8H2,1H3.
What are the key properties of N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide?
N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide has a molecular weight of 256.30 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 63359397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).