2-(2-bromo-4-nitrophenyl)sulfonyloxazepane

C11H13BrN2O5S — CID 136535110

IUPAC2-(2-bromo-4-nitrophenyl)sulfonyloxazepane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCCCCO2)c(Br)c1
InChIInChI=1S/C11H13BrN2O5S/c12-10-8-9(14(15)16)4-5-11(10)20(17,18)13-6-2-1-3-7-19-13/h4-5,8H,1-3,6-7H2
InChIKeyGFGWLMLJIFJNTC-UHFFFAOYSA-N
MW365.21 g/mol
LogP2.46
Rot. Bonds3

About 2-(2-bromo-4-nitrophenyl)sulfonyloxazepane

2-(2-bromo-4-nitrophenyl)sulfonyloxazepane (PubChem CID 136535110) has the molecular formula C11H13BrN2O5S and a molecular weight of 365.21 g/mol. Its IUPAC name is 2-(2-bromo-4-nitrophenyl)sulfonyloxazepane.

Molecular Properties

Compound Name2-(2-bromo-4-nitrophenyl)sulfonyloxazepane
PubChem CID136535110
Molecular FormulaC11H13BrN2O5S
Molecular Weight365.21 g/mol
Exact Mass363.97
IUPAC Name2-(2-bromo-4-nitrophenyl)sulfonyloxazepane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCCCCO2)c(Br)c1
InChIInChI=1S/C11H13BrN2O5S/c12-10-8-9(14(15)16)4-5-11(10)20(17,18)13-6-2-1-3-7-19-13/h4-5,8H,1-3,6-7H2
InChIKeyGFGWLMLJIFJNTC-UHFFFAOYSA-N
XLogP2.46
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
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

1-(2-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714497
1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779102
1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
CID 75486201
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110828147
6-nitro-2,3-di(piperidin-1-yl)quinoxaline
CID 4597717
5-(oxazinan-2-ylsulfonyl)furan-2-carbonitrile
CID 136542497
N-(2-bromo-4-nitrophenyl)-2-piperidin-1-ylacetamide
CID 2946043
4-(2-bromo-4-nitrophenyl)morpholin-3-one
CID 165482133
3-chloro-2-(oxazinan-2-ylsulfonyl)aniline
CID 113375337
1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene
CID 167436707

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitrophenyl)sulfonyloxazepane?
The IUPAC name of 2-(2-bromo-4-nitrophenyl)sulfonyloxazepane (CID 136535110) is 2-(2-bromo-4-nitrophenyl)sulfonyloxazepane.
What is the SMILES notation for 2-(2-bromo-4-nitrophenyl)sulfonyloxazepane?
The canonical SMILES for 2-(2-bromo-4-nitrophenyl)sulfonyloxazepane is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCCCO2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-nitrophenyl)sulfonyloxazepane?
The InChIKey is GFGWLMLJIFJNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5S/c12-10-8-9(14(15)16)4-5-11(10)20(17,18)13-6-2-1-3-7-19-13/h4-5,8H,1-3,6-7H2.
What are the key properties of 2-(2-bromo-4-nitrophenyl)sulfonyloxazepane?
2-(2-bromo-4-nitrophenyl)sulfonyloxazepane has a molecular weight of 365.21 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitrophenyl)sulfonyloxazepane is sourced from PubChem (CID 136535110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).