N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide

C11H14ClNO3S — CID 114302321

IUPACN-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NCc1cccc(CCl)c1
InChIInChI=1S/C11H14ClNO3S/c1-17(15,16)8-11(14)13-7-10-4-2-3-9(5-10)6-12/h2-5H,6-8H2,1H3,(H,13,14)
InChIKeyDPZFLFWAUGBPPS-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.09
Rot. Bonds5

About N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide

N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide (PubChem CID 114302321) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide
PubChem CID114302321
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NCc1cccc(CCl)c1
InChIInChI=1S/C11H14ClNO3S/c1-17(15,16)8-11(14)13-7-10-4-2-3-9(5-10)6-12/h2-5H,6-8H2,1H3,(H,13,14)
InChIKeyDPZFLFWAUGBPPS-UHFFFAOYSA-N
XLogP1.09
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(chloromethyl)phenyl]methyl]octanamide
CID 114302418
N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 114302411
N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide
CID 114302259
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
N-[[3-(chloromethyl)phenyl]methyl]-2-(3-ethoxycyclobutyl)acetamide
CID 103166726
N-[(3-chlorophenyl)methyl]-2-(2,4-dimethylphenyl)sulfonylacetamide
CID 86992897
N-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
CID 103212385
3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide
CID 54904905
N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 113272815
N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide
CID 113272785
N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 113272765
N-[(3-methylphenyl)methyl]-2-(propylsulfonylamino)acetamide
CID 112992190

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide (CID 114302321) is N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)NCc1cccc(CCl)c1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide?
The InChIKey is DPZFLFWAUGBPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c1-17(15,16)8-11(14)13-7-10-4-2-3-9(5-10)6-12/h2-5H,6-8H2,1H3,(H,13,14).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide?
N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide has a molecular weight of 275.76 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 114302321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).