1-(2-nitrophenyl)sulfonyl-1,5-diazocane

C12H17N3O4S — CID 121014557

IUPAC1-(2-nitrophenyl)sulfonyl-1,5-diazocane
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCCC1
InChIInChI=1S/C12H17N3O4S/c16-15(17)11-5-1-2-6-12(11)20(18,19)14-9-3-7-13-8-4-10-14/h1-2,5-6,13H,3-4,7-10H2
InChIKeyFXBHSAVKOYXDNR-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.97
Rot. Bonds3

About 1-(2-nitrophenyl)sulfonyl-1,5-diazocane

1-(2-nitrophenyl)sulfonyl-1,5-diazocane (PubChem CID 121014557) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonyl-1,5-diazocane.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonyl-1,5-diazocane
PubChem CID121014557
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-(2-nitrophenyl)sulfonyl-1,5-diazocane
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCCC1
InChIInChI=1S/C12H17N3O4S/c16-15(17)11-5-1-2-6-12(11)20(18,19)14-9-3-7-13-8-4-10-14/h1-2,5-6,13H,3-4,7-10H2
InChIKeyFXBHSAVKOYXDNR-UHFFFAOYSA-N
XLogP0.97
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 162393948
1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929358
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
CID 101172308
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2063878
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265592
1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 43255319

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfonyl-1,5-diazocane?
The IUPAC name of 1-(2-nitrophenyl)sulfonyl-1,5-diazocane (CID 121014557) is 1-(2-nitrophenyl)sulfonyl-1,5-diazocane.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonyl-1,5-diazocane?
The canonical SMILES for 1-(2-nitrophenyl)sulfonyl-1,5-diazocane is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCCC1.
What is the InChIKey of 1-(2-nitrophenyl)sulfonyl-1,5-diazocane?
The InChIKey is FXBHSAVKOYXDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-15(17)11-5-1-2-6-12(11)20(18,19)14-9-3-7-13-8-4-10-14/h1-2,5-6,13H,3-4,7-10H2.
What are the key properties of 1-(2-nitrophenyl)sulfonyl-1,5-diazocane?
1-(2-nitrophenyl)sulfonyl-1,5-diazocane has a molecular weight of 299.35 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonyl-1,5-diazocane is sourced from PubChem (CID 121014557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).