[(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate

C11H12N4O5S — CID 142667563

IUPAC[(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate
SMILES[N-]=[N+]=N[C@H]1CCC[C@H]1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O5S/c12-14-13-10-2-1-3-11(10)20-21(18,19)9-6-4-8(5-7-9)15(16)17/h4-7,10-11H,1-3H2/t10-,11+/m0/s1
InChIKeyAEFSVCMAQJIBMG-WDEREUQCSA-N
MW312.31 g/mol
LogP2.53
Rot. Bonds5

About [(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate

[(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate (PubChem CID 142667563) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is [(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate
PubChem CID142667563
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC Name[(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate
SMILES[N-]=[N+]=N[C@H]1CCC[C@H]1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O5S/c12-14-13-10-2-1-3-11(10)20-21(18,19)9-6-4-8(5-7-9)15(16)17/h4-7,10-11H,1-3H2/t10-,11+/m0/s1
InChIKeyAEFSVCMAQJIBMG-WDEREUQCSA-N
XLogP2.53
TPSA135.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1R,2R)-2-azidocyclohexyl]oxysulfonyl-N-hydroxybenzeneamine oxide
CID 58607060
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740
[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
CID 23262625
[(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate
CID 125468004
thian-4-yl 4-nitrobenzenesulfonate
CID 86076436
N-hydroxy-4-[(1R,2R)-2-(iminoazaniumylideneamino)cyclohexyl]oxysulfonylbenzeneamine oxide
CID 90965137
N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide
CID 102037484
2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate
CID 138731853
tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 118041838
1-azido-2-hydroperoxycyclododecane
CID 176903012
2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate
CID 123624945

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate?
The IUPAC name of [(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate (CID 142667563) is [(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate is [N-]=[N+]=N[C@H]1CCC[C@H]1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate?
The InChIKey is AEFSVCMAQJIBMG-WDEREUQCSA-N. The full InChI is InChI=1S/C11H12N4O5S/c12-14-13-10-2-1-3-11(10)20-21(18,19)9-6-4-8(5-7-9)15(16)17/h4-7,10-11H,1-3H2/t10-,11+/m0/s1.
What are the key properties of [(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate?
[(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate has a molecular weight of 312.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 142667563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).