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

C13H17FN4O3S — CID 59154804

IUPAC4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide
SMILESCO[C@H](c1ccc(S(=O)(=O)NC2CC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H17FN4O3S/c1-21-13(12(8-14)16-18-15)9-2-6-11(7-3-9)22(19,20)17-10-4-5-10/h2-3,6-7,10,12-13,17H,4-5,8H2,1H3/t12-,13-/m1/s1
InChIKeyJQRSAXKIXLZONM-CHWSQXEVSA-N
MW328.37 g/mol
LogP2.46
Rot. Bonds8

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

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide (PubChem CID 59154804) has the molecular formula C13H17FN4O3S and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide
PubChem CID59154804
Molecular FormulaC13H17FN4O3S
Molecular Weight328.37 g/mol
Exact Mass328.10
IUPAC Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide
SMILESCO[C@H](c1ccc(S(=O)(=O)NC2CC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H17FN4O3S/c1-21-13(12(8-14)16-18-15)9-2-6-11(7-3-9)22(19,20)17-10-4-5-10/h2-3,6-7,10,12-13,17H,4-5,8H2,1H3/t12-,13-/m1/s1
InChIKeyJQRSAXKIXLZONM-CHWSQXEVSA-N
XLogP2.46
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
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-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide (CID 59154804) is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide is CO[C@H](c1ccc(S(=O)(=O)NC2CC2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide?
The InChIKey is JQRSAXKIXLZONM-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H17FN4O3S/c1-21-13(12(8-14)16-18-15)9-2-6-11(7-3-9)22(19,20)17-10-4-5-10/h2-3,6-7,10,12-13,17H,4-5,8H2,1H3/t12-,13-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide?
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-cyclopropylbenzenesulfonamide has a molecular weight of 328.37 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 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-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 59154804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).