4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide

C16H16FN3O3S — CID 87898625

IUPAC4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide
SMILESNC(CC(C(=O)NF)c1ccccc1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16FN3O3S/c17-19-16(21)14(11-4-2-1-3-5-11)10-15(18)24-13-8-6-12(7-9-13)20(22)23/h1-9,14-15H,10,18H2,(H,19,21)
InChIKeyPUEPGVRXUFBMGD-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.15
Rot. Bonds7

About 4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide

4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide (PubChem CID 87898625) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide.

Molecular Properties

Compound Name4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide
PubChem CID87898625
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC Name4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide
SMILESNC(CC(C(=O)NF)c1ccccc1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16FN3O3S/c17-19-16(21)14(11-4-2-1-3-5-11)10-15(18)24-13-8-6-12(7-9-13)20(22)23/h1-9,14-15H,10,18H2,(H,19,21)
InChIKeyPUEPGVRXUFBMGD-UHFFFAOYSA-N
XLogP3.15
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide?
The IUPAC name of 4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide (CID 87898625) is 4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide.
What is the SMILES notation for 4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide?
The canonical SMILES for 4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide is NC(CC(C(=O)NF)c1ccccc1)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide?
The InChIKey is PUEPGVRXUFBMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3S/c17-19-16(21)14(11-4-2-1-3-5-11)10-15(18)24-13-8-6-12(7-9-13)20(22)23/h1-9,14-15H,10,18H2,(H,19,21).
What are the key properties of 4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide?
4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide has a molecular weight of 349.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide is sourced from PubChem (CID 87898625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).