N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide

C10H14ClNO2S — CID 14368487

IUPACN-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide
SMILESCc1cccc(N(C)S(C)(=O)=O)c1CCl
InChIInChI=1S/C10H14ClNO2S/c1-8-5-4-6-10(9(8)7-11)12(2)15(3,13)14/h4-6H,7H2,1-3H3
InChIKeyLYKWUPAAUZIAAA-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.13
Rot. Bonds3

About N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide

N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 14368487) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide
PubChem CID14368487
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC NameN-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide
SMILESCc1cccc(N(C)S(C)(=O)=O)c1CCl
InChIInChI=1S/C10H14ClNO2S/c1-8-5-4-6-10(9(8)7-11)12(2)15(3,13)14/h4-6H,7H2,1-3H3
InChIKeyLYKWUPAAUZIAAA-UHFFFAOYSA-N
XLogP2.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide (CID 14368487) is N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide is Cc1cccc(N(C)S(C)(=O)=O)c1CCl.
What is the InChIKey of N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide?
The InChIKey is LYKWUPAAUZIAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S/c1-8-5-4-6-10(9(8)7-11)12(2)15(3,13)14/h4-6H,7H2,1-3H3.
What are the key properties of N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide?
N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 247.75 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 14368487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).