N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide

C15H21F2NO3S — CID 86993538

IUPACN-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
SMILESCC(C)CS(=O)(=O)CC(=O)N(C)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2NO3S/c1-10(2)8-22(20,21)9-15(19)18(4)11(3)12-5-6-13(16)14(17)7-12/h5-7,10-11H,8-9H2,1-4H3
InChIKeyUUUBXTYPOLCYLR-UHFFFAOYSA-N
MW333.40 g/mol
LogP2.56
Rot. Bonds6

About N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide

N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide (PubChem CID 86993538) has the molecular formula C15H21F2NO3S and a molecular weight of 333.40 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
PubChem CID86993538
Molecular FormulaC15H21F2NO3S
Molecular Weight333.40 g/mol
Exact Mass333.12
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
SMILESCC(C)CS(=O)(=O)CC(=O)N(C)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2NO3S/c1-10(2)8-22(20,21)9-15(19)18(4)11(3)12-5-6-13(16)14(17)7-12/h5-7,10-11H,8-9H2,1-4H3
InChIKeyUUUBXTYPOLCYLR-UHFFFAOYSA-N
XLogP2.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-N-methylhexanamide
CID 86918334
N-[1-(3,4-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62732806
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-thiophen-2-ylacetamide
CID 134026968
N-[1-(3,4-difluorophenyl)ethyl]-2-(1-hydroxycyclohexyl)-N-methylacetamide
CID 111331706
4-amino-N-[1-(3,4-difluorophenyl)ethyl]-N,2-dimethylbutanamide
CID 80542917
2-[cyclopropyl(ethyl)amino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
CID 78897751
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
2-hydroxyethyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 79345147
3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanamide
CID 55832375
2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide
CID 75408457
3-(2-aminophenyl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanamide;hydrochloride
CID 120608510
2-(aminomethyl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylbutanamide
CID 65230074

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide (CID 86993538) is N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide is CC(C)CS(=O)(=O)CC(=O)N(C)C(C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide?
The InChIKey is UUUBXTYPOLCYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3S/c1-10(2)8-22(20,21)9-15(19)18(4)11(3)12-5-6-13(16)14(17)7-12/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide?
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide has a molecular weight of 333.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide is sourced from PubChem (CID 86993538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).