[7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate

C15H20ClN3O5S — CID 89428589

IUPAC[7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate
SMILESCOc1ccc(S(=O)(=O)CC(CCCCCN=[N+]=[N-])OC(=O)Cl)cc1
InChIInChI=1S/C15H20ClN3O5S/c1-23-12-6-8-14(9-7-12)25(21,22)11-13(24-15(16)20)5-3-2-4-10-18-19-17/h6-9,13H,2-5,10-11H2,1H3
InChIKeyQFFXTLDSPGKKJH-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.08
Rot. Bonds11

About [7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate

[7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate (PubChem CID 89428589) has the molecular formula C15H20ClN3O5S and a molecular weight of 389.86 g/mol. Its IUPAC name is [7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate.

Molecular Properties

Compound Name[7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate
PubChem CID89428589
Molecular FormulaC15H20ClN3O5S
Molecular Weight389.86 g/mol
Exact Mass389.08
IUPAC Name[7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate
SMILESCOc1ccc(S(=O)(=O)CC(CCCCCN=[N+]=[N-])OC(=O)Cl)cc1
InChIInChI=1S/C15H20ClN3O5S/c1-23-12-6-8-14(9-7-12)25(21,22)11-13(24-15(16)20)5-3-2-4-10-18-19-17/h6-9,13H,2-5,10-11H2,1H3
InChIKeyQFFXTLDSPGKKJH-UHFFFAOYSA-N
XLogP4.08
TPSA118.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate?
The IUPAC name of [7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate (CID 89428589) is [7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate.
What is the SMILES notation for [7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate?
The canonical SMILES for [7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate is COc1ccc(S(=O)(=O)CC(CCCCCN=[N+]=[N-])OC(=O)Cl)cc1.
What is the InChIKey of [7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate?
The InChIKey is QFFXTLDSPGKKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O5S/c1-23-12-6-8-14(9-7-12)25(21,22)11-13(24-15(16)20)5-3-2-4-10-18-19-17/h6-9,13H,2-5,10-11H2,1H3.
What are the key properties of [7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate?
[7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate has a molecular weight of 389.86 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate is sourced from PubChem (CID 89428589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).