N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide

C12H17F2NO4S — CID 118095408

IUPACN-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(OC)OC)c1F
InChIInChI=1S/C12H17F2NO4S/c1-4-7-20(16,17)15-9-6-5-8(13)10(11(9)14)12(18-2)19-3/h5-6,12,15H,4,7H2,1-3H3
InChIKeyUHVAAVQWEJTOIS-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.41
Rot. Bonds7

About N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 118095408) has the molecular formula C12H17F2NO4S and a molecular weight of 309.33 g/mol. Its IUPAC name is N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID118095408
Molecular FormulaC12H17F2NO4S
Molecular Weight309.33 g/mol
Exact Mass309.08
IUPAC NameN-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(OC)OC)c1F
InChIInChI=1S/C12H17F2NO4S/c1-4-7-20(16,17)15-9-6-5-8(13)10(11(9)14)12(18-2)19-3/h5-6,12,15H,4,7H2,1-3H3
InChIKeyUHVAAVQWEJTOIS-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide (CID 118095408) is N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(OC)OC)c1F.
What is the InChIKey of N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is UHVAAVQWEJTOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO4S/c1-4-7-20(16,17)15-9-6-5-8(13)10(11(9)14)12(18-2)19-3/h5-6,12,15H,4,7H2,1-3H3.
What are the key properties of N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 309.33 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethoxymethyl)-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 118095408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).