3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline

C13H19F2NO4S — CID 115917397

IUPAC3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline
SMILESCCS(=O)(=O)CC(C)Nc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C13H19F2NO4S/c1-4-21(17,18)8-9(2)16-10-5-6-11(19-3)12(7-10)20-13(14)15/h5-7,9,13,16H,4,8H2,1-3H3
InChIKeyHHXRVTQWPQCTPM-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.53
Rot. Bonds8

About 3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline

3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline (PubChem CID 115917397) has the molecular formula C13H19F2NO4S and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline
PubChem CID115917397
Molecular FormulaC13H19F2NO4S
Molecular Weight323.36 g/mol
Exact Mass323.10
IUPAC Name3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline
SMILESCCS(=O)(=O)CC(C)Nc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C13H19F2NO4S/c1-4-21(17,18)8-9(2)16-10-5-6-11(19-3)12(7-10)20-13(14)15/h5-7,9,13,16H,4,8H2,1-3H3
InChIKeyHHXRVTQWPQCTPM-UHFFFAOYSA-N
XLogP2.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate
CID 66174525
3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629532
3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline
CID 43731307
2-[3-(difluoromethoxy)-4-methoxyanilino]-N-phenylpropanamide
CID 24652292
2-[3-(difluoromethoxy)-4-methoxyanilino]-N-(4-methoxyphenyl)propanamide
CID 134039312
2-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 43712827
N-(3,5-dichlorophenyl)-2-[3-(difluoromethoxy)-4-methoxyanilino]propanamide
CID 24652283
N-[1-(5-bromofuran-2-yl)ethyl]-3-(difluoromethoxy)-4-methoxyaniline
CID 104652591
N-(1-ethoxypropan-2-yl)-3,4-dimethoxyaniline
CID 115917084
N-(1-ethylsulfonylpropan-2-yl)-4-fluoroaniline
CID 115916758
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 36514229
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]propane-2-sulfonamide
CID 61363039

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline?
The IUPAC name of 3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline (CID 115917397) is 3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline?
The canonical SMILES for 3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline is CCS(=O)(=O)CC(C)Nc1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline?
The InChIKey is HHXRVTQWPQCTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO4S/c1-4-21(17,18)8-9(2)16-10-5-6-11(19-3)12(7-10)20-13(14)15/h5-7,9,13,16H,4,8H2,1-3H3.
What are the key properties of 3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline?
3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline has a molecular weight of 323.36 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-(1-ethylsulfonylpropan-2-yl)-4-methoxyaniline is sourced from PubChem (CID 115917397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).