N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide

C11H12FNO2S — CID 167101347

IUPACN-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide
SMILESC#Cc1cc(N(C)S(C)(=O)=O)c(C)cc1F
InChIInChI=1S/C11H12FNO2S/c1-5-9-7-11(8(2)6-10(9)12)13(3)16(4,14)15/h1,6-7H,2-4H3
InChIKeyPEOZOTRQNTWHFW-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.51
Rot. Bonds2

About N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide

N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide (PubChem CID 167101347) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide
PubChem CID167101347
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC NameN-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide
SMILESC#Cc1cc(N(C)S(C)(=O)=O)c(C)cc1F
InChIInChI=1S/C11H12FNO2S/c1-5-9-7-11(8(2)6-10(9)12)13(3)16(4,14)15/h1,6-7H,2-4H3
InChIKeyPEOZOTRQNTWHFW-UHFFFAOYSA-N
XLogP1.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide?
The IUPAC name of N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide (CID 167101347) is N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide?
The canonical SMILES for N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide is C#Cc1cc(N(C)S(C)(=O)=O)c(C)cc1F.
What is the InChIKey of N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide?
The InChIKey is PEOZOTRQNTWHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-5-9-7-11(8(2)6-10(9)12)13(3)16(4,14)15/h1,6-7H,2-4H3.
What are the key properties of N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide?
N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide has a molecular weight of 241.29 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethynyl-4-fluoro-2-methylphenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 167101347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).