4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one

C15H19N3O6S — CID 67085165

IUPAC4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCN1C1CCOCC1
InChIInChI=1S/C15H19N3O6S/c19-15-11-16(7-8-17(15)12-5-9-24-10-6-12)25(22,23)14-3-1-13(2-4-14)18(20)21/h1-4,12H,5-11H2
InChIKeyUDOYYWZTUZNMDO-UHFFFAOYSA-N
MW369.40 g/mol
LogP0.61
Rot. Bonds4

About 4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one

4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one (PubChem CID 67085165) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one
PubChem CID67085165
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCN1C1CCOCC1
InChIInChI=1S/C15H19N3O6S/c19-15-11-16(7-8-17(15)12-5-9-24-10-6-12)25(22,23)14-3-1-13(2-4-14)18(20)21/h1-4,12H,5-11H2
InChIKeyUDOYYWZTUZNMDO-UHFFFAOYSA-N
XLogP0.61
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.61
H-Bond Donors ≤ 50
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
4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine
CID 165494337
6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69437373
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
4-[(4-nitrophenyl)sulfonylmethyl]oxane
CID 137476905
5-(4-cyclopropyl-3-oxopiperazin-1-yl)sulfonyl-1,3-dihydroindol-2-one
CID 110720855
3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 79867888
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 42786779
4-[2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 46268045
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one?
The IUPAC name of 4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one (CID 67085165) is 4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one.
What is the SMILES notation for 4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one?
The canonical SMILES for 4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one is O=C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCN1C1CCOCC1.
What is the InChIKey of 4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one?
The InChIKey is UDOYYWZTUZNMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6S/c19-15-11-16(7-8-17(15)12-5-9-24-10-6-12)25(22,23)14-3-1-13(2-4-14)18(20)21/h1-4,12H,5-11H2.
What are the key properties of 4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one?
4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one has a molecular weight of 369.40 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one is sourced from PubChem (CID 67085165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).