3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide

C13H20FN3O3S — CID 115421509

IUPAC3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide
SMILESCCCNC(=O)CCNS(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C13H20FN3O3S/c1-3-5-16-12(18)4-6-17-21(19,20)10-7-9(2)13(14)11(15)8-10/h7-8,17H,3-6,15H2,1-2H3,(H,16,18)
InChIKeyXPWPARQHWMNOBU-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.91
Rot. Bonds7

About 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide

3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide (PubChem CID 115421509) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide
PubChem CID115421509
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide
SMILESCCCNC(=O)CCNS(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C13H20FN3O3S/c1-3-5-16-12(18)4-6-17-21(19,20)10-7-9(2)13(14)11(15)8-10/h7-8,17H,3-6,15H2,1-2H3,(H,16,18)
InChIKeyXPWPARQHWMNOBU-UHFFFAOYSA-N
XLogP0.91
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethylphenyl)sulfonylamino]-N-propylpropanamide
CID 32736543
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 115421457
3-amino-4-fluoro-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333389
3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421066
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115421255
3-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]-N-methylpropanamide
CID 116791774
3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
CID 106308683
3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515200
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550
3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 115421303

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide?
The IUPAC name of 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide (CID 115421509) is 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide.
What is the SMILES notation for 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide?
The canonical SMILES for 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide is CCCNC(=O)CCNS(=O)(=O)c1cc(C)c(F)c(N)c1.
What is the InChIKey of 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide?
The InChIKey is XPWPARQHWMNOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-3-5-16-12(18)4-6-17-21(19,20)10-7-9(2)13(14)11(15)8-10/h7-8,17H,3-6,15H2,1-2H3,(H,16,18).
What are the key properties of 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide?
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide has a molecular weight of 317.39 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide is sourced from PubChem (CID 115421509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).