N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide

C9H9FN2O2S — CID 91179727

IUPACN-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CC#N)cc1F
InChIInChI=1S/C9H9FN2O2S/c1-15(13,14)12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6,12H,4H2,1H3
InChIKeyKJFIGORCHWLJCD-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.26
Rot. Bonds3

About N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide

N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide (PubChem CID 91179727) has the molecular formula C9H9FN2O2S and a molecular weight of 228.25 g/mol. Its IUPAC name is N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide
PubChem CID91179727
Molecular FormulaC9H9FN2O2S
Molecular Weight228.25 g/mol
Exact Mass228.04
IUPAC NameN-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CC#N)cc1F
InChIInChI=1S/C9H9FN2O2S/c1-15(13,14)12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6,12H,4H2,1H3
InChIKeyKJFIGORCHWLJCD-UHFFFAOYSA-N
XLogP1.26
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782700
2-[3-fluoro-4-(methanesulfonamido)phenyl]acetamide
CID 68721183
N-(4-bromo-2-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79186703
N-(2-fluoro-4-hydroxyphenyl)methanesulfonamide
CID 64786305
N-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]methanesulfonamide
CID 59156661
N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide
CID 19062669
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanesulfonamide
CID 60813247
2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
CID 11855579
1-(4-chloro-3-fluorophenyl)-N-[4-(cyanomethyl)phenyl]methanesulfonamide
CID 99794707
methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide
CID 18789726

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide (CID 91179727) is N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CC#N)cc1F.
What is the InChIKey of N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide?
The InChIKey is KJFIGORCHWLJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2S/c1-15(13,14)12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6,12H,4H2,1H3.
What are the key properties of N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide?
N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide has a molecular weight of 228.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 91179727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).