1-(3-azidopyrrolidin-1-yl)sulfonylazepane

C10H19N5O2S — CID 172905230

IUPAC1-(3-azidopyrrolidin-1-yl)sulfonylazepane
SMILES[N-]=[N+]=NC1CCN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C10H19N5O2S/c11-13-12-10-5-8-15(9-10)18(16,17)14-6-3-1-2-4-7-14/h10H,1-9H2
InChIKeyKKXOSSVGYDWVPD-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.49
Rot. Bonds3

About 1-(3-azidopyrrolidin-1-yl)sulfonylazepane

1-(3-azidopyrrolidin-1-yl)sulfonylazepane (PubChem CID 172905230) has the molecular formula C10H19N5O2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(3-azidopyrrolidin-1-yl)sulfonylazepane.

Molecular Properties

Compound Name1-(3-azidopyrrolidin-1-yl)sulfonylazepane
PubChem CID172905230
Molecular FormulaC10H19N5O2S
Molecular Weight273.36 g/mol
Exact Mass273.13
IUPAC Name1-(3-azidopyrrolidin-1-yl)sulfonylazepane
SMILES[N-]=[N+]=NC1CCN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C10H19N5O2S/c11-13-12-10-5-8-15(9-10)18(16,17)14-6-3-1-2-4-7-14/h10H,1-9H2
InChIKeyKKXOSSVGYDWVPD-UHFFFAOYSA-N
XLogP1.49
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-ol
CID 79031701
1-(4-methylpiperidin-1-yl)sulfonylazocane
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1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
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3-bromo-1-piperidin-1-ylsulfonylpiperidine
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N-methyl-1-piperidin-1-ylsulfonylpiperidin-4-amine
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4-ethynyl-1-piperidin-1-ylsulfonylpiperidine
CID 165436307
2-[1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]ethanamine
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3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
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1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 47149029

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopyrrolidin-1-yl)sulfonylazepane?
The IUPAC name of 1-(3-azidopyrrolidin-1-yl)sulfonylazepane (CID 172905230) is 1-(3-azidopyrrolidin-1-yl)sulfonylazepane.
What is the SMILES notation for 1-(3-azidopyrrolidin-1-yl)sulfonylazepane?
The canonical SMILES for 1-(3-azidopyrrolidin-1-yl)sulfonylazepane is [N-]=[N+]=NC1CCN(S(=O)(=O)N2CCCCCC2)C1.
What is the InChIKey of 1-(3-azidopyrrolidin-1-yl)sulfonylazepane?
The InChIKey is KKXOSSVGYDWVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O2S/c11-13-12-10-5-8-15(9-10)18(16,17)14-6-3-1-2-4-7-14/h10H,1-9H2.
What are the key properties of 1-(3-azidopyrrolidin-1-yl)sulfonylazepane?
1-(3-azidopyrrolidin-1-yl)sulfonylazepane has a molecular weight of 273.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopyrrolidin-1-yl)sulfonylazepane is sourced from PubChem (CID 172905230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).