1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one

C11H12FN3O5S — CID 60709339

IUPAC1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C11H12FN3O5S/c12-9-2-1-8(7-10(9)15(17)18)21(19,20)14-5-3-11(16)13-4-6-14/h1-2,7H,3-6H2,(H,13,16)
InChIKeyPWXUYIBLIUVHFK-UHFFFAOYSA-N
MW317.30 g/mol
LogP0.24
Rot. Bonds3

About 1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one

1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 60709339) has the molecular formula C11H12FN3O5S and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID60709339
Molecular FormulaC11H12FN3O5S
Molecular Weight317.30 g/mol
Exact Mass317.05
IUPAC Name1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C11H12FN3O5S/c12-9-2-1-8(7-10(9)15(17)18)21(19,20)14-5-3-11(16)13-4-6-14/h1-2,7H,3-6H2,(H,13,16)
InChIKeyPWXUYIBLIUVHFK-UHFFFAOYSA-N
XLogP0.24
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.24
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

(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104976522
1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709305
1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709319
1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 62999028
1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103357550
4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one
CID 26452924
1-(4-fluoro-3-nitrophenyl)sulfonylazetidin-3-amine
CID 65244416
(3R)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301727
1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60703321
1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one
CID 80744776
1-(3-fluoro-4-nitrophenyl)sulfonylimidazolidin-2-one
CID 82844512
4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one
CID 60681286

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one (CID 60709339) is 1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one is O=C1CCN(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)CCN1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is PWXUYIBLIUVHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O5S/c12-9-2-1-8(7-10(9)15(17)18)21(19,20)14-5-3-11(16)13-4-6-14/h1-2,7H,3-6H2,(H,13,16).
What are the key properties of 1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one?
1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 317.30 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 60709339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).