3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one

C9H9N3O5S — CID 175772702

IUPAC3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one
SMILESNC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C9H9N3O5S/c10-8-5-11(9(8)13)18(16,17)7-3-1-6(2-4-7)12(14)15/h1-4,8H,5,10H2
InChIKeyZELMHJYYFIKBIF-UHFFFAOYSA-N
MW271.25 g/mol
LogP-0.55
Rot. Bonds3

About 3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one

3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one (PubChem CID 175772702) has the molecular formula C9H9N3O5S and a molecular weight of 271.25 g/mol. Its IUPAC name is 3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one.

Molecular Properties

Compound Name3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one
PubChem CID175772702
Molecular FormulaC9H9N3O5S
Molecular Weight271.25 g/mol
Exact Mass271.03
IUPAC Name3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one
SMILESNC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C9H9N3O5S/c10-8-5-11(9(8)13)18(16,17)7-3-1-6(2-4-7)12(14)15/h1-4,8H,5,10H2
InChIKeyZELMHJYYFIKBIF-UHFFFAOYSA-N
XLogP-0.55
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 99779560
3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 79867888
1-(4-nitrophenyl)sulfonylpiperidin-2-one
CID 53406269
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
(2S)-2-(2-chlorophenyl)-1-(4-nitrophenyl)sulfonylaziridine
CID 71416019
3-amino-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 3749980
[(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine
CID 162367513
5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile
CID 71613858
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
(6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one
CID 102431891

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one?
The IUPAC name of 3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one (CID 175772702) is 3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one.
What is the SMILES notation for 3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one?
The canonical SMILES for 3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one is NC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one?
The InChIKey is ZELMHJYYFIKBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O5S/c10-8-5-11(9(8)13)18(16,17)7-3-1-6(2-4-7)12(14)15/h1-4,8H,5,10H2.
What are the key properties of 3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one?
3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one has a molecular weight of 271.25 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one is sourced from PubChem (CID 175772702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).