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

C11H13NO2S — CID 170288117

IUPACN-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide
SMILESC#Cc1ccc(C)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C11H13NO2S/c1-5-10-7-6-9(2)11(8-10)12(3)15(4,13)14/h1,6-8H,2-4H3
InChIKeyZSMYESDKKJCKPZ-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.37
Rot. Bonds2

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

N-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide (PubChem CID 170288117) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is N-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide
PubChem CID170288117
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC NameN-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide
SMILESC#Cc1ccc(C)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C11H13NO2S/c1-5-10-7-6-9(2)11(8-10)12(3)15(4,13)14/h1,6-8H,2-4H3
InChIKeyZSMYESDKKJCKPZ-UHFFFAOYSA-N
XLogP1.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.37
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-2-methylphenyl)-N-methylmethanesulfonamide?
The IUPAC name of N-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide (CID 170288117) is N-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for N-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide?
The canonical SMILES for N-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide is C#Cc1ccc(C)c(N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide?
The InChIKey is ZSMYESDKKJCKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-5-10-7-6-9(2)11(8-10)12(3)15(4,13)14/h1,6-8H,2-4H3.
What are the key properties of N-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide?
N-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide has a molecular weight of 223.30 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 170288117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).