2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide

C12H17F2N3O3S — CID 107343346

IUPAC2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)S(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C12H17F2N3O3S/c1-3-6-17(7-10(18)16-2)21(19,20)9-5-4-8(13)12(15)11(9)14/h4-5H,3,6-7,15H2,1-2H3,(H,16,18)
InChIKeyPTTVIZRYMGVUOD-UHFFFAOYSA-N
MW321.35 g/mol
LogP0.69
Rot. Bonds6

About 2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide

2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide (PubChem CID 107343346) has the molecular formula C12H17F2N3O3S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide
PubChem CID107343346
Molecular FormulaC12H17F2N3O3S
Molecular Weight321.35 g/mol
Exact Mass321.10
IUPAC Name2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)S(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C12H17F2N3O3S/c1-3-6-17(7-10(18)16-2)21(19,20)9-5-4-8(13)12(15)11(9)14/h4-5H,3,6-7,15H2,1-2H3,(H,16,18)
InChIKeyPTTVIZRYMGVUOD-UHFFFAOYSA-N
XLogP0.69
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 61126807
2-[(3-amino-2,4-difluorophenyl)sulfonyl-methylamino]acetamide
CID 107343162
2-[(4-bromo-3-fluorophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 103697437
2-[(4-hydroxyphenyl)sulfonyl-propylamino]-N-methylacetamide
CID 54985267
2-[(2-chloro-4-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 103989150
2-[(2-carbamothioyl-3-pyridinyl)sulfonyl-propylamino]-N-methylacetamide
CID 106596962
2-[(2-chloro-4-methylphenyl)sulfonyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 32675529
3-amino-N-cyclopropyl-2,4-difluoro-N-propylbenzenesulfonamide
CID 107343147
4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid
CID 51087981
2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]-N-methylacetamide
CID 54888765
3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide
CID 107343747
5-methyl-4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]thiophene-2-carboxylic acid
CID 63329047

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide?
The IUPAC name of 2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide (CID 107343346) is 2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide?
The canonical SMILES for 2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide is CCCN(CC(=O)NC)S(=O)(=O)c1ccc(F)c(N)c1F.
What is the InChIKey of 2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide?
The InChIKey is PTTVIZRYMGVUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3S/c1-3-6-17(7-10(18)16-2)21(19,20)9-5-4-8(13)12(15)11(9)14/h4-5H,3,6-7,15H2,1-2H3,(H,16,18).
What are the key properties of 2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide?
2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide has a molecular weight of 321.35 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide is sourced from PubChem (CID 107343346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).