4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide

C14H21FN4O3S — CID 59154855

IUPAC4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C14H21FN4O3S/c1-4-19(5-2)23(20,21)12-8-6-11(7-9-12)14(22-3)13(10-15)17-18-16/h6-9,13-14H,4-5,10H2,1-3H3/t13-,14-/m1/s1
InChIKeySGAJNCBIEKRTNF-ZIAGYGMSSA-N
MW344.41 g/mol
LogP3.05
Rot. Bonds9

About 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide (PubChem CID 59154855) has the molecular formula C14H21FN4O3S and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide
PubChem CID59154855
Molecular FormulaC14H21FN4O3S
Molecular Weight344.41 g/mol
Exact Mass344.13
IUPAC Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C14H21FN4O3S/c1-4-19(5-2)23(20,21)12-8-6-11(7-9-12)14(22-3)13(10-15)17-18-16/h6-9,13-14H,4-5,10H2,1-3H3/t13-,14-/m1/s1
InChIKeySGAJNCBIEKRTNF-ZIAGYGMSSA-N
XLogP3.05
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide (CID 59154855) is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is SGAJNCBIEKRTNF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H21FN4O3S/c1-4-19(5-2)23(20,21)12-8-6-11(7-9-12)14(22-3)13(10-15)17-18-16/h6-9,13-14H,4-5,10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide?
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 344.41 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 59154855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).