N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide

C11H13FN2O4S2 — CID 63359750

IUPACN-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NCc1ccc(C#N)cc1F
InChIInChI=1S/C11H13FN2O4S2/c1-19(15,16)4-5-20(17,18)14-8-10-3-2-9(7-13)6-11(10)12/h2-3,6,14H,4-5,8H2,1H3
InChIKeyPFTVEMUTVQPVLG-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.16
Rot. Bonds6

About N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide

N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide (PubChem CID 63359750) has the molecular formula C11H13FN2O4S2 and a molecular weight of 320.37 g/mol. Its IUPAC name is N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide
PubChem CID63359750
Molecular FormulaC11H13FN2O4S2
Molecular Weight320.37 g/mol
Exact Mass320.03
IUPAC NameN-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NCc1ccc(C#N)cc1F
InChIInChI=1S/C11H13FN2O4S2/c1-19(15,16)4-5-20(17,18)14-8-10-3-2-9(7-13)6-11(10)12/h2-3,6,14H,4-5,8H2,1H3
InChIKeyPFTVEMUTVQPVLG-UHFFFAOYSA-N
XLogP0.16
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide
CID 63359397
N-[(4-cyano-2-fluorophenyl)methyl]-1,1-difluoromethanesulfonamide
CID 63359572
3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile
CID 75377294
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
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
3-fluoro-4-(phosphorosomethyl)benzonitrile
CID 21336694
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
2-chloro-N-[(2,4-difluorophenyl)methyl]ethanesulfonamide
CID 107651860
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide (CID 63359750) is N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)NCc1ccc(C#N)cc1F.
What is the InChIKey of N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide?
The InChIKey is PFTVEMUTVQPVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S2/c1-19(15,16)4-5-20(17,18)14-8-10-3-2-9(7-13)6-11(10)12/h2-3,6,14H,4-5,8H2,1H3.
What are the key properties of N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide?
N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide has a molecular weight of 320.37 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 63359750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).