2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide

C11H12ClF2NO3S — CID 91661460

IUPAC2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCS(=O)(=O)c1ccc(CCNC(=O)C(F)(F)Cl)cc1
InChIInChI=1S/C11H12ClF2NO3S/c1-19(17,18)9-4-2-8(3-5-9)6-7-15-10(16)11(12,13)14/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyKJPQRDNDCJXQHJ-UHFFFAOYSA-N
MW311.74 g/mol
LogP1.58
Rot. Bonds5

About 2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide

2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 91661460) has the molecular formula C11H12ClF2NO3S and a molecular weight of 311.74 g/mol. Its IUPAC name is 2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID91661460
Molecular FormulaC11H12ClF2NO3S
Molecular Weight311.74 g/mol
Exact Mass311.02
IUPAC Name2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCS(=O)(=O)c1ccc(CCNC(=O)C(F)(F)Cl)cc1
InChIInChI=1S/C11H12ClF2NO3S/c1-19(17,18)9-4-2-8(3-5-9)6-7-15-10(16)11(12,13)14/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyKJPQRDNDCJXQHJ-UHFFFAOYSA-N
XLogP1.58
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 51.58
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-[2-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 110790600
4-methylsulfonyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 47043794
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea
CID 71994484
N-[2-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide
CID 110795964
2-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-2-amine
CID 96676880
4-ethyl-N-[2-(4-methylsulfonylphenyl)ethyl]cyclohexane-1-carboxamide
CID 100642135
2-[2-(4-methylsulfonylphenyl)ethylamino]acetamide
CID 115260140
1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide
CID 111815183
3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 110790612
1,1,2-trimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614319
4-(3,3-dimethylbut-1-enyl)-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 72629224

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide (CID 91661460) is 2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide is CS(=O)(=O)c1ccc(CCNC(=O)C(F)(F)Cl)cc1.
What is the InChIKey of 2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is KJPQRDNDCJXQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO3S/c1-19(17,18)9-4-2-8(3-5-9)6-7-15-10(16)11(12,13)14/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide?
2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide has a molecular weight of 311.74 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 91661460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).