2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide

C15H21F2NO3S — CID 72129218

IUPAC2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide
SMILESCCC(C)CN(C)C(=O)CC1=CC=C(C=C1)S(=O)(=O)C(F)F
InChIInChI=1S/C15H21F2NO3S/c1-4-11(2)10-18(3)14(19)9-12-5-7-13(8-6-12)22(20,21)15(16)17/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeySKXNTMFQOLATLY-UHFFFAOYSA-N
MW333.40 g/mol
LogP3.20
Rot. Bonds7

About 2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide

2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide (PubChem CID 72129218) has the molecular formula C15H21F2NO3S and a molecular weight of 333.40 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide
PubChem CID72129218
Molecular FormulaC15H21F2NO3S
Molecular Weight333.40 g/mol
Exact Mass333.12
IUPAC Name2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide
SMILESCCC(C)CN(C)C(=O)CC1=CC=C(C=C1)S(=O)(=O)C(F)F
InChIInChI=1S/C15H21F2NO3S/c1-4-11(2)10-18(3)14(19)9-12-5-7-13(8-6-12)22(20,21)15(16)17/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeySKXNTMFQOLATLY-UHFFFAOYSA-N
XLogP3.20
TPSA62.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity454

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide (CID 72129218) is 2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide is CCC(C)CN(C)C(=O)CC1=CC=C(C=C1)S(=O)(=O)C(F)F.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide?
The InChIKey is SKXNTMFQOLATLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3S/c1-4-11(2)10-18(3)14(19)9-12-5-7-13(8-6-12)22(20,21)15(16)17/h5-8,11,15H,4,9-10H2,1-3H3.
What are the key properties of 2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide?
2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide has a molecular weight of 333.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide is sourced from PubChem (CID 72129218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).