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

C16H18FN5O3S — CID 59155186

IUPAC4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCO[C@H](c1ccc(S(=O)(=O)NCc2cccnc2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C16H18FN5O3S/c1-25-16(15(9-17)21-22-18)13-4-6-14(7-5-13)26(23,24)20-11-12-3-2-8-19-10-12/h2-8,10,15-16,20H,9,11H2,1H3/t15-,16-/m1/s1
InChIKeyDZOWGHWPURBKIZ-HZPDHXFCSA-N
MW379.42 g/mol
LogP2.90
Rot. Bonds9

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

4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 59155186) has the molecular formula C16H18FN5O3S and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID59155186
Molecular FormulaC16H18FN5O3S
Molecular Weight379.42 g/mol
Exact Mass379.11
IUPAC Name4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCO[C@H](c1ccc(S(=O)(=O)NCc2cccnc2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C16H18FN5O3S/c1-25-16(15(9-17)21-22-18)13-4-6-14(7-5-13)26(23,24)20-11-12-3-2-8-19-10-12/h2-8,10,15-16,20H,9,11H2,1H3/t15-,16-/m1/s1
InChIKeyDZOWGHWPURBKIZ-HZPDHXFCSA-N
XLogP2.90
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 59155186) is 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is CO[C@H](c1ccc(S(=O)(=O)NCc2cccnc2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is DZOWGHWPURBKIZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H18FN5O3S/c1-25-16(15(9-17)21-22-18)13-4-6-14(7-5-13)26(23,24)20-11-12-3-2-8-19-10-12/h2-8,10,15-16,20H,9,11H2,1H3/t15-,16-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 379.42 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 59155186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).