N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide

C13H16N4O4S — CID 45100745

IUPACN-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3OC[C@H](C[C@H]2N=[N+]=[N-])O3)cc1
InChIInChI=1S/C13H16N4O4S/c1-8-2-4-10(5-3-8)22(18,19)16-12-11(15-17-14)6-9-7-20-13(12)21-9/h2-5,9,11-13,16H,6-7H2,1H3/t9-,11+,12-,13+/m0/s1
InChIKeyCEYCTWKOTDBYST-ZBAXXZLZSA-N
MW324.36 g/mol
LogP1.47
Rot. Bonds4

About N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide

N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide (PubChem CID 45100745) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide
PubChem CID45100745
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC NameN-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3OC[C@H](C[C@H]2N=[N+]=[N-])O3)cc1
InChIInChI=1S/C13H16N4O4S/c1-8-2-4-10(5-3-8)22(18,19)16-12-11(15-17-14)6-9-7-20-13(12)21-9/h2-5,9,11-13,16H,6-7H2,1H3/t9-,11+,12-,13+/m0/s1
InChIKeyCEYCTWKOTDBYST-ZBAXXZLZSA-N
XLogP1.47
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.47
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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Related Compounds

N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide
CID 45100933
[(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 46223635
N-[(1S,2S)-2-fluorocyclopropyl]-4-methylbenzenesulfonamide
CID 7154370
N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide
CID 10863612
4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
CID 10398836
4-methyl-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 32684915
N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide
CID 10918684
(1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11066768
4-methyl-N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]benzenesulfonamide
CID 10060253
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 58981346
4-methyl-N-[(6S)-5-oxo-2H-pyran-6-yl]benzenesulfonamide
CID 71560269
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide (CID 45100745) is N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3OC[C@H](C[C@H]2N=[N+]=[N-])O3)cc1.
What is the InChIKey of N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is CEYCTWKOTDBYST-ZBAXXZLZSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-8-2-4-10(5-3-8)22(18,19)16-12-11(15-17-14)6-9-7-20-13(12)21-9/h2-5,9,11-13,16H,6-7H2,1H3/t9-,11+,12-,13+/m0/s1.
What are the key properties of N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide?
N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 324.36 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4S,5R)-3-azido-6,8-dioxabicyclo[3.2.1]octan-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 45100745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).