1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane

C11H14FN3O4S — CID 43255319

IUPAC1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
SMILESO=[N+]([O-])c1ccc(F)c(S(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C11H14FN3O4S/c12-10-3-2-9(15(16)17)8-11(10)20(18,19)14-6-1-4-13-5-7-14/h2-3,8,13H,1,4-7H2
InChIKeyLVTMZMQEBGGUEN-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.72
Rot. Bonds3

About 1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane

1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane (PubChem CID 43255319) has the molecular formula C11H14FN3O4S and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
PubChem CID43255319
Molecular FormulaC11H14FN3O4S
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
SMILESO=[N+]([O-])c1ccc(F)c(S(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C11H14FN3O4S/c12-10-3-2-9(15(16)17)8-11(10)20(18,19)14-6-1-4-13-5-7-14/h2-3,8,13H,1,4-7H2
InChIKeyLVTMZMQEBGGUEN-UHFFFAOYSA-N
XLogP0.72
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.72
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

1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 119963612
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963349
1-(2-nitrophenyl)sulfonyl-1,5-diazocane
CID 121014557
5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride
CID 119963361
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
1-(5-chloro-2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119961906
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 120706977
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
1-(2-fluoro-5-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680583
N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride
CID 172868023
3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline
CID 59260778

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane (CID 43255319) is 1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane is O=[N+]([O-])c1ccc(F)c(S(=O)(=O)N2CCCNCC2)c1.
What is the InChIKey of 1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane?
The InChIKey is LVTMZMQEBGGUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O4S/c12-10-3-2-9(15(16)17)8-11(10)20(18,19)14-6-1-4-13-5-7-14/h2-3,8,13H,1,4-7H2.
What are the key properties of 1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane?
1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane has a molecular weight of 303.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 43255319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).