N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide

C12H16ClNO3S — CID 105059666

IUPACN-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide
SMILESCC(CCl)(NC(=O)CS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C12H16ClNO3S/c1-12(9-13,10-6-4-3-5-7-10)14-11(15)8-18(2,16)17/h3-7H,8-9H2,1-2H3,(H,14,15)
InChIKeySTEKYPZYBDBLIU-UHFFFAOYSA-N
MW289.78 g/mol
LogP1.30
Rot. Bonds5

About N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide

N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide (PubChem CID 105059666) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide
PubChem CID105059666
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC NameN-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide
SMILESCC(CCl)(NC(=O)CS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C12H16ClNO3S/c1-12(9-13,10-6-4-3-5-7-10)14-11(15)8-18(2,16)17/h3-7H,8-9H2,1-2H3,(H,14,15)
InChIKeySTEKYPZYBDBLIU-UHFFFAOYSA-N
XLogP1.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.30
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-(1-chloro-2-phenylpropan-2-yl)-3,4,4-trimethylpentanamide
CID 105059797
N-(1-chloro-2-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103212847
N-(1-chloro-2-phenylpropan-2-yl)-2-methylbutanamide
CID 105059655
N-(1-chloro-2-phenylpropan-2-yl)-2,6-difluorobenzamide
CID 105059916
N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyridine-3-carboxamide
CID 105059848
N-(1-chloro-2-phenylpropan-2-yl)cyclooctanecarboxamide
CID 105059845
4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-2-hydroxybenzamide
CID 105059796
N-(1-chloro-2-phenylpropan-2-yl)propane-1-sulfonamide
CID 105060280
N-(1-chloro-2-phenylpropan-2-yl)-3-(oxolan-2-yl)propanamide
CID 105059667
N-(1-hydroxy-2-phenylpropan-2-yl)propanamide
CID 105058812
2-chloro-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
CID 105059808
N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide
CID 105059721

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide?
The IUPAC name of N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide (CID 105059666) is N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide.
What is the SMILES notation for N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide?
The canonical SMILES for N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide is CC(CCl)(NC(=O)CS(C)(=O)=O)c1ccccc1.
What is the InChIKey of N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide?
The InChIKey is STEKYPZYBDBLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-12(9-13,10-6-4-3-5-7-10)14-11(15)8-18(2,16)17/h3-7H,8-9H2,1-2H3,(H,14,15).
What are the key properties of N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide?
N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide has a molecular weight of 289.78 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-phenylpropan-2-yl)-2-methylsulfonylacetamide is sourced from PubChem (CID 105059666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).