4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride

C15H15FN2O3S — CID 139270103

IUPAC4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride
SMILESNc1cccc(CCC(=O)Nc2ccc(S(=O)(=O)F)cc2)c1
InChIInChI=1S/C15H15FN2O3S/c16-22(20,21)14-7-5-13(6-8-14)18-15(19)9-4-11-2-1-3-12(17)10-11/h1-3,5-8,10H,4,9,17H2,(H,18,19)
InChIKeyFJILPBVIQQOFNF-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.50
Rot. Bonds5

About 4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride

4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride (PubChem CID 139270103) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride
PubChem CID139270103
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride
SMILESNc1cccc(CCC(=O)Nc2ccc(S(=O)(=O)F)cc2)c1
InChIInChI=1S/C15H15FN2O3S/c16-22(20,21)14-7-5-13(6-8-14)18-15(19)9-4-11-2-1-3-12(17)10-11/h1-3,5-8,10H,4,9,17H2,(H,18,19)
InChIKeyFJILPBVIQQOFNF-UHFFFAOYSA-N
XLogP2.50
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.50
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

N-[4-[3-(3-aminophenyl)propanoylamino]phenyl]-3-methylbutanamide
CID 54795255
N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-3-phenylpropanamide
CID 54795568
4-[3-(3-aminophenyl)propanoylamino]-N,N-dimethylbenzamide
CID 54795591
3-(3-aminophenyl)-N-(4-fluoro-3-methylphenyl)propanamide
CID 62813104
3-(3-aminophenyl)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 28713584
3-(3-aminophenyl)-N-(3-bromophenyl)propanamide
CID 28713600
N-[4-[3-(3-aminophenyl)propanoylamino]phenyl]-2-methylbenzamide
CID 54795617
3-(3-aminophenyl)-N-(3-nitrophenyl)propanamide
CID 115341147
3-(3-aminophenyl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 43309050
3-(3-aminophenyl)-N-(3-fluoro-4-methoxyphenyl)propanamide
CID 43381050
3-(3-aminophenyl)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide
CID 80700526
N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]hexanamide
CID 54795554

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride?
The IUPAC name of 4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride (CID 139270103) is 4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride?
The canonical SMILES for 4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride is Nc1cccc(CCC(=O)Nc2ccc(S(=O)(=O)F)cc2)c1.
What is the InChIKey of 4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride?
The InChIKey is FJILPBVIQQOFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c16-22(20,21)14-7-5-13(6-8-14)18-15(19)9-4-11-2-1-3-12(17)10-11/h1-3,5-8,10H,4,9,17H2,(H,18,19).
What are the key properties of 4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride?
4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride has a molecular weight of 322.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride is sourced from PubChem (CID 139270103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).