N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide

C13H19FN2O4S — CID 63857581

IUPACN-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide
SMILESCOCCCS(=O)(=O)CCC(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C13H19FN2O4S/c1-20-6-2-7-21(18,19)8-5-13(17)16-12-9-10(15)3-4-11(12)14/h3-4,9H,2,5-8,15H2,1H3,(H,16,17)
InChIKeyYPRNCRKDBYTJBO-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.19
Rot. Bonds8

About N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide

N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide (PubChem CID 63857581) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide
PubChem CID63857581
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC NameN-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide
SMILESCOCCCS(=O)(=O)CCC(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C13H19FN2O4S/c1-20-6-2-7-21(18,19)8-5-13(17)16-12-9-10(15)3-4-11(12)14/h3-4,9H,2,5-8,15H2,1H3,(H,16,17)
InChIKeyYPRNCRKDBYTJBO-UHFFFAOYSA-N
XLogP1.19
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-fluorophenyl)-4-[3-methoxypropyl(methyl)amino]butanamide
CID 62984089
N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide
CID 43446193
N-(5-amino-2-fluorophenyl)-2-[2-(3-methoxypropoxy)ethoxy]acetamide
CID 103176942
N-(5-amino-2-fluorophenyl)-2-pentylsulfonylacetamide
CID 103805299
N-(5-amino-2-fluorophenyl)-2-[3-(2-methoxyethoxy)propoxy]acetamide
CID 103401139
N-(5-amino-2-fluorophenyl)-3-(3-methoxy-3-methylbutoxy)propanamide
CID 106665084
N-(2-fluoro-5-sulfamoylphenyl)-3-methoxypropanamide
CID 62588775
N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide
CID 61304221
N-(5-amino-2-fluorophenyl)-3-(2-cyclopropylethoxy)propanamide
CID 106199880
methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate
CID 43617946
N-(2-amino-4-fluorophenyl)-4-methoxybutanamide
CID 16785231
N-(5-amino-2-fluorophenyl)-3-[ethyl(methyl)amino]propanamide
CID 43262986

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide (CID 63857581) is N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide is COCCCS(=O)(=O)CCC(=O)Nc1cc(N)ccc1F.
What is the InChIKey of N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide?
The InChIKey is YPRNCRKDBYTJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-20-6-2-7-21(18,19)8-5-13(17)16-12-9-10(15)3-4-11(12)14/h3-4,9H,2,5-8,15H2,1H3,(H,16,17).
What are the key properties of N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide?
N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide has a molecular weight of 318.37 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide is sourced from PubChem (CID 63857581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).