2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide

C17H15N3O5S — CID 46336603

IUPAC2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide
SMILESCc1cc(-c2ccc(C)c(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c2)on1
InChIInChI=1S/C17H15N3O5S/c1-11-6-7-13(16-8-12(2)18-25-16)9-17(11)26(23,24)19-14-4-3-5-15(10-14)20(21)22/h3-10,19H,1-2H3
InChIKeyKXIJOHUVKSPXFW-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.67
Rot. Bonds5

About 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide

2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 46336603) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide
PubChem CID46336603
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide
SMILESCc1cc(-c2ccc(C)c(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c2)on1
InChIInChI=1S/C17H15N3O5S/c1-11-6-7-13(16-8-12(2)18-25-16)9-17(11)26(23,24)19-14-4-3-5-15(10-14)20(21)22/h3-10,19H,1-2H3
InChIKeyKXIJOHUVKSPXFW-UHFFFAOYSA-N
XLogP3.67
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide?
The IUPAC name of 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide (CID 46336603) is 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide is Cc1cc(-c2ccc(C)c(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c2)on1.
What is the InChIKey of 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide?
The InChIKey is KXIJOHUVKSPXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-11-6-7-13(16-8-12(2)18-25-16)9-17(11)26(23,24)19-14-4-3-5-15(10-14)20(21)22/h3-10,19H,1-2H3.
What are the key properties of 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide?
2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide has a molecular weight of 373.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 46336603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).