2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide

C13H22FN3O3S — CID 106334507

IUPAC2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide
SMILESCC(C)Oc1cc(NCCS(=O)(=O)N(C)C)c(N)cc1F
InChIInChI=1S/C13H22FN3O3S/c1-9(2)20-13-8-12(11(15)7-10(13)14)16-5-6-21(18,19)17(3)4/h7-9,16H,5-6,15H2,1-4H3
InChIKeyJQMIPZKMOCTKSU-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.50
Rot. Bonds7

About 2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide

2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide (PubChem CID 106334507) has the molecular formula C13H22FN3O3S and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide
PubChem CID106334507
Molecular FormulaC13H22FN3O3S
Molecular Weight319.40 g/mol
Exact Mass319.14
IUPAC Name2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide
SMILESCC(C)Oc1cc(NCCS(=O)(=O)N(C)C)c(N)cc1F
InChIInChI=1S/C13H22FN3O3S/c1-9(2)20-13-8-12(11(15)7-10(13)14)16-5-6-21(18,19)17(3)4/h7-9,16H,5-6,15H2,1-4H3
InChIKeyJQMIPZKMOCTKSU-UHFFFAOYSA-N
XLogP1.50
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-methoxy-N-(2-methyl-2-methylsulfonylpropyl)aniline
CID 84594597
ethyl-N-(3-sulfopropyl) m-anisidine
CID 87965708
N-[2-(4-ethoxy-N-methylanilino)ethyl]methanesulfonamide
CID 72005154
N-(3-methylsulfonylpropyl)-3-propoxyaniline
CID 75482352
2-(4-Propan-2-yloxyanilino)ethanesulfonyl fluoride
CID 14601640
2-(4-Pentoxyanilino)ethanesulfonyl fluoride
CID 14601641
4-(difluoromethoxy)-3-ethoxy-N-(2-methylsulfonylethyl)aniline
CID 21082331
N-[5-[4-fluoro-3-(trifluoromethoxy)anilino]pentyl]propane-2-sulfonamide
CID 59231363
1-[2-Fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazine
CID 65202358
3-fluoro-4-methoxy-N2-methylbenzene-1,2-diamine
CID 66749124
[1-(3-pentan-3-yloxyphenyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
CID 69880867
[1-[3-(2-methylpropoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
CID 69880878

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide (CID 106334507) is 2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide is CC(C)Oc1cc(NCCS(=O)(=O)N(C)C)c(N)cc1F.
What is the InChIKey of 2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide?
The InChIKey is JQMIPZKMOCTKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O3S/c1-9(2)20-13-8-12(11(15)7-10(13)14)16-5-6-21(18,19)17(3)4/h7-9,16H,5-6,15H2,1-4H3.
What are the key properties of 2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide?
2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide has a molecular weight of 319.40 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106334507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).