N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide

C15H21F2NO3S — CID 86816870

IUPACN-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide
SMILESCC(C)(C)N(CCS(C)(=O)=O)C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2NO3S/c1-15(2,3)18(7-8-22(4,20)21)14(19)10-11-5-6-12(16)13(17)9-11/h5-6,9H,7-8,10H2,1-4H3
InChIKeyUROICFYRESNDCE-UHFFFAOYSA-N
MW333.40 g/mol
LogP2.18
Rot. Bonds5

About N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide

N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide (PubChem CID 86816870) has the molecular formula C15H21F2NO3S and a molecular weight of 333.40 g/mol. Its IUPAC name is N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide
PubChem CID86816870
Molecular FormulaC15H21F2NO3S
Molecular Weight333.40 g/mol
Exact Mass333.12
IUPAC NameN-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide
SMILESCC(C)(C)N(CCS(C)(=O)=O)C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2NO3S/c1-15(2,3)18(7-8-22(4,20)21)14(19)10-11-5-6-12(16)13(17)9-11/h5-6,9H,7-8,10H2,1-4H3
InChIKeyUROICFYRESNDCE-UHFFFAOYSA-N
XLogP2.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide?
The IUPAC name of N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide (CID 86816870) is N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide?
The canonical SMILES for N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide is CC(C)(C)N(CCS(C)(=O)=O)C(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide?
The InChIKey is UROICFYRESNDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3S/c1-15(2,3)18(7-8-22(4,20)21)14(19)10-11-5-6-12(16)13(17)9-11/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide?
N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide has a molecular weight of 333.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide is sourced from PubChem (CID 86816870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).