2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione

C11H11N3O7S — CID 134117265

IUPAC2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione
SMILESCC(C)n1c(=O)on(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C11H11N3O7S/c1-7(2)12-10(15)14(21-11(12)16)22(19,20)9-5-3-4-8(6-9)13(17)18/h3-7H,1-2H3
InChIKeyNDCGCOXJNAGXLL-UHFFFAOYSA-N
MW329.29 g/mol
LogP0.33
Rot. Bonds4

About 2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione

2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 134117265) has the molecular formula C11H11N3O7S and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione
PubChem CID134117265
Molecular FormulaC11H11N3O7S
Molecular Weight329.29 g/mol
Exact Mass329.03
IUPAC Name2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione
SMILESCC(C)n1c(=O)on(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C11H11N3O7S/c1-7(2)12-10(15)14(21-11(12)16)22(19,20)9-5-3-4-8(6-9)13(17)18/h3-7H,1-2H3
InChIKeyNDCGCOXJNAGXLL-UHFFFAOYSA-N
XLogP0.33
TPSA134.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

silver 3-nitrobenzenesulfonate
CID 139842266
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium
CID 159399081
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
3-nitrobenzenesulfonic acid
CID 7387
3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one
CID 23119813
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
azane;3-nitrobenzenesulfonic acid
CID 158094440
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione?
The IUPAC name of 2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione (CID 134117265) is 2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione.
What is the SMILES notation for 2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione?
The canonical SMILES for 2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione is CC(C)n1c(=O)on(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione?
The InChIKey is NDCGCOXJNAGXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O7S/c1-7(2)12-10(15)14(21-11(12)16)22(19,20)9-5-3-4-8(6-9)13(17)18/h3-7H,1-2H3.
What are the key properties of 2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione?
2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 329.29 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 134117265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).