4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide

C14H11N3O8S — CID 33381315

IUPAC4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide
SMILESCC(=O)c1ccc(Oc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O8S/c1-8(18)9-2-4-13(11(6-9)16(19)20)25-14-5-3-10(26(15,23)24)7-12(14)17(21)22/h2-7H,1H3,(H2,15,23,24)
InChIKeyIHTYVWISKSNDKB-UHFFFAOYSA-N
MW381.32 g/mol
LogP2.15
Rot. Bonds6

About 4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide

4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide (PubChem CID 33381315) has the molecular formula C14H11N3O8S and a molecular weight of 381.32 g/mol. Its IUPAC name is 4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide
PubChem CID33381315
Molecular FormulaC14H11N3O8S
Molecular Weight381.32 g/mol
Exact Mass381.03
IUPAC Name4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide
SMILESCC(=O)c1ccc(Oc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O8S/c1-8(18)9-2-4-13(11(6-9)16(19)20)25-14-5-3-10(26(15,23)24)7-12(14)17(21)22/h2-7H,1H3,(H2,15,23,24)
InChIKeyIHTYVWISKSNDKB-UHFFFAOYSA-N
XLogP2.15
TPSA172.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone
CID 9112487
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
2-(4-acetyl-2-nitrophenoxy)benzamide
CID 9251324
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
1-[4-(2-ethylphenoxy)-3-nitrophenyl]ethanone
CID 9282374
1-[3-bromo-4-(4-methyl-2-nitrophenoxy)phenyl]ethanone
CID 62909886
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 62368694
4-(2,6-dichlorophenoxy)-3-nitrobenzenesulfonamide
CID 2798123
4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide
CID 9112472
1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone
CID 9112145

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide (CID 33381315) is 4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide is CC(=O)c1ccc(Oc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide?
The InChIKey is IHTYVWISKSNDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O8S/c1-8(18)9-2-4-13(11(6-9)16(19)20)25-14-5-3-10(26(15,23)24)7-12(14)17(21)22/h2-7H,1H3,(H2,15,23,24).
What are the key properties of 4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide?
4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide has a molecular weight of 381.32 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 33381315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).