(2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene

C16H14FN3O3S — CID 58869127

IUPAC(2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene
SMILES[N-]=[N+]=NC[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1
InChIInChI=1S/C16H14FN3O3S/c17-12-2-1-3-14(8-12)24(21,22)15-7-5-11-4-6-13(10-19-20-18)23-16(11)9-15/h1-3,5,7-9,13H,4,6,10H2/t13-/m1/s1
InChIKeyNQYBACXPMIRWJU-CYBMUJFWSA-N
MW347.37 g/mol
LogP3.66
Rot. Bonds4

About (2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene

(2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene (PubChem CID 58869127) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is (2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene
PubChem CID58869127
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name(2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene
SMILES[N-]=[N+]=NC[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1
InChIInChI=1S/C16H14FN3O3S/c17-12-2-1-3-14(8-12)24(21,22)15-7-5-11-4-6-13(10-19-20-18)23-16(11)9-15/h1-3,5,7-9,13H,4,6,10H2/t13-/m1/s1
InChIKeyNQYBACXPMIRWJU-CYBMUJFWSA-N
XLogP3.66
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.66
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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Related Compounds

(2S)-6-fluoro-2-[(4-methylphenyl)sulfinylmethyl]-3,4-dihydro-2H-chromene
CID 101958550
[7-(3-Fluoro-benzenesulfonyl)-chroman-4-ylmethyl]-methyl-amine
CID 11551746
[(R)-7-(3-fluoro-benzenesulfonyl)-chroman-2-ylmethyl]-methyl-amine
CID 16225761
N-[[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-2,2,2-trifluoroethanesulfonamide
CID 16225764
N-[(R)-7-(3-fluoro-benzenesulfonyl)-chroman-2-ylmethyl]-methanesulfonamide
CID 16225955
1-[(R)-7-(3-fluoro-benzenesulfonyl)-chroman-2-ylmethyl]-3-methyl-urea
CID 16225956
N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanesulfonamide
CID 16225957
3-Fluoro-N-{[7-(methylsulfonyl)-3,4-dihydro-2H-chromen-2-YL]methyl}propan-1-amine
CID 44468517
N-[[7-(fluoromethylsulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]propan-1-amine
CID 44472754
7-(3-Fluorobenzene-sulfonyl)-chroman-4-ol
CID 58668696
7-(3-Fluoro-benzenesulfonyl)-4-isocyanatomethyl-chroman
CID 58668699
C-[(R)-7-(3-Fluoro-benzenesulfonyl)-chroman-2-yl]-methylamine
CID 58869130

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene?
The IUPAC name of (2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene (CID 58869127) is (2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for (2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene?
The canonical SMILES for (2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene is [N-]=[N+]=NC[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1.
What is the InChIKey of (2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene?
The InChIKey is NQYBACXPMIRWJU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c17-12-2-1-3-14(8-12)24(21,22)15-7-5-11-4-6-13(10-19-20-18)23-16(11)9-15/h1-3,5,7-9,13H,4,6,10H2/t13-/m1/s1.
What are the key properties of (2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene?
(2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene has a molecular weight of 347.37 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azidomethyl)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 58869127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).