N-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide

C10H10FNO2S — CID 125474916

IUPACN-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide
SMILESCN(C#Cc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C10H10FNO2S/c1-12(15(2,13)14)8-7-9-3-5-10(11)6-4-9/h3-6H,1-2H3
InChIKeyCXDZOEDQHNDJQI-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.03
Rot. Bonds1

About N-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide

N-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide (PubChem CID 125474916) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide
PubChem CID125474916
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC NameN-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide
SMILESCN(C#Cc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C10H10FNO2S/c1-12(15(2,13)14)8-7-9-3-5-10(11)6-4-9/h3-6H,1-2H3
InChIKeyCXDZOEDQHNDJQI-UHFFFAOYSA-N
XLogP1.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide (CID 125474916) is N-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide is CN(C#Cc1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide?
The InChIKey is CXDZOEDQHNDJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2S/c1-12(15(2,13)14)8-7-9-3-5-10(11)6-4-9/h3-6H,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide?
N-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide has a molecular weight of 227.26 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethynyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 125474916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).