N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide

C16H23F2NO3S — CID 71920189

IUPACN-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide
SMILESCC(C)(C)C(NC(=O)CCCS(C)(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C16H23F2NO3S/c1-16(2,3)15(12-8-7-11(17)10-13(12)18)19-14(20)6-5-9-23(4,21)22/h7-8,10,15H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyDFBGQHJKUUKQBN-UHFFFAOYSA-N
MW347.43 g/mol
LogP2.99
Rot. Bonds6

About N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide

N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide (PubChem CID 71920189) has the molecular formula C16H23F2NO3S and a molecular weight of 347.43 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide
PubChem CID71920189
Molecular FormulaC16H23F2NO3S
Molecular Weight347.43 g/mol
Exact Mass347.14
IUPAC NameN-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide
SMILESCC(C)(C)C(NC(=O)CCCS(C)(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C16H23F2NO3S/c1-16(2,3)15(12-8-7-11(17)10-13(12)18)19-14(20)6-5-9-23(4,21)22/h7-8,10,15H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyDFBGQHJKUUKQBN-UHFFFAOYSA-N
XLogP2.99
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide (CID 71920189) is N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide is CC(C)(C)C(NC(=O)CCCS(C)(=O)=O)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide?
The InChIKey is DFBGQHJKUUKQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO3S/c1-16(2,3)15(12-8-7-11(17)10-13(12)18)19-14(20)6-5-9-23(4,21)22/h7-8,10,15H,5-6,9H2,1-4H3,(H,19,20).
What are the key properties of N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide?
N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide has a molecular weight of 347.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 71920189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).