2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide

C22H29FN2O3S — CID 20967531

IUPAC2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide
SMILESCCCCCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H29FN2O3S/c1-2-3-4-5-9-16-24-22(26)21(17-18-10-7-6-8-11-18)25-29(27,28)20-14-12-19(23)13-15-20/h6-8,10-15,21,25H,2-5,9,16-17H2,1H3,(H,24,26)
InChIKeyIDJHDFXLHUDJAW-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.80
Rot. Bonds12

About 2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide

2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide (PubChem CID 20967531) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide
PubChem CID20967531
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC Name2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide
SMILESCCCCCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H29FN2O3S/c1-2-3-4-5-9-16-24-22(26)21(17-18-10-7-6-8-11-18)25-29(27,28)20-14-12-19(23)13-15-20/h6-8,10-15,21,25H,2-5,9,16-17H2,1H3,(H,24,26)
InChIKeyIDJHDFXLHUDJAW-UHFFFAOYSA-N
XLogP3.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)sulfonylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43871187
(2S)-N-butyl-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40601003
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 28540557
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 28540532
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
2-[(4-fluorophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide
CID 110496326
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 7030623
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 139844001
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methylphenyl)-3-phenylpropanamide
CID 28540720
(2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541468
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide (CID 20967531) is 2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide is CCCCCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide?
The InChIKey is IDJHDFXLHUDJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c1-2-3-4-5-9-16-24-22(26)21(17-18-10-7-6-8-11-18)25-29(27,28)20-14-12-19(23)13-15-20/h6-8,10-15,21,25H,2-5,9,16-17H2,1H3,(H,24,26).
What are the key properties of 2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide?
2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide has a molecular weight of 420.55 g/mol, XLogP of 3.80, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide is sourced from PubChem (CID 20967531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).