5-acetyl-3-nitro-2-phenoxybenzenesulfonamide

C14H12N2O6S — CID 90124633

IUPAC5-acetyl-3-nitro-2-phenoxybenzenesulfonamide
SMILESCC(=O)c1cc([N+](=O)[O-])c(Oc2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H12N2O6S/c1-9(17)10-7-12(16(18)19)14(13(8-10)23(15,20)21)22-11-5-3-2-4-6-11/h2-8H,1H3,(H2,15,20,21)
InChIKeyJSPQEOYDJKROER-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.24
Rot. Bonds5

About 5-acetyl-3-nitro-2-phenoxybenzenesulfonamide

5-acetyl-3-nitro-2-phenoxybenzenesulfonamide (PubChem CID 90124633) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is 5-acetyl-3-nitro-2-phenoxybenzenesulfonamide.

Molecular Properties

Compound Name5-acetyl-3-nitro-2-phenoxybenzenesulfonamide
PubChem CID90124633
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name5-acetyl-3-nitro-2-phenoxybenzenesulfonamide
SMILESCC(=O)c1cc([N+](=O)[O-])c(Oc2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H12N2O6S/c1-9(17)10-7-12(16(18)19)14(13(8-10)23(15,20)21)22-11-5-3-2-4-6-11/h2-8H,1H3,(H2,15,20,21)
InChIKeyJSPQEOYDJKROER-UHFFFAOYSA-N
XLogP2.24
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.24
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

3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid
CID 46782493
methyl 3,5-dinitro-4-phenoxybenzoate
CID 54552579
5-acetyl-2-methyl-3-nitrobenzenesulfonamide
CID 63839838
3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid
CID 159284006
4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide
CID 33381315
4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312078
5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 43118916
3-(2-methoxyethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21499028
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21498990
CID 131864336
CID 131864336
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-nitro-2-phenoxybenzenesulfonamide?
The IUPAC name of 5-acetyl-3-nitro-2-phenoxybenzenesulfonamide (CID 90124633) is 5-acetyl-3-nitro-2-phenoxybenzenesulfonamide.
What is the SMILES notation for 5-acetyl-3-nitro-2-phenoxybenzenesulfonamide?
The canonical SMILES for 5-acetyl-3-nitro-2-phenoxybenzenesulfonamide is CC(=O)c1cc([N+](=O)[O-])c(Oc2ccccc2)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-acetyl-3-nitro-2-phenoxybenzenesulfonamide?
The InChIKey is JSPQEOYDJKROER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c1-9(17)10-7-12(16(18)19)14(13(8-10)23(15,20)21)22-11-5-3-2-4-6-11/h2-8H,1H3,(H2,15,20,21).
What are the key properties of 5-acetyl-3-nitro-2-phenoxybenzenesulfonamide?
5-acetyl-3-nitro-2-phenoxybenzenesulfonamide has a molecular weight of 336.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-nitro-2-phenoxybenzenesulfonamide is sourced from PubChem (CID 90124633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).