2-nitro-N-(1-phenylethyl)benzenesulfonamide

C14H14N2O4S — CID 604309

IUPAC2-nitro-N-(1-phenylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H14N2O4S/c1-11(12-7-3-2-4-8-12)15-21(19,20)14-10-6-5-9-13(14)16(17)18/h2-11,15H,1H3
InChIKeyZHYXXNPABNYAJK-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.63
Rot. Bonds5

About 2-nitro-N-(1-phenylethyl)benzenesulfonamide

2-nitro-N-(1-phenylethyl)benzenesulfonamide (PubChem CID 604309) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-nitro-N-(1-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(1-phenylethyl)benzenesulfonamide
PubChem CID604309
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-nitro-N-(1-phenylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H14N2O4S/c1-11(12-7-3-2-4-8-12)15-21(19,20)14-10-6-5-9-13(14)16(17)18/h2-11,15H,1H3
InChIKeyZHYXXNPABNYAJK-UHFFFAOYSA-N
XLogP2.63
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitro-N-(1-phenylethyl)benzenesulfonamide?
The IUPAC name of 2-nitro-N-(1-phenylethyl)benzenesulfonamide (CID 604309) is 2-nitro-N-(1-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(1-phenylethyl)benzenesulfonamide?
The canonical SMILES for 2-nitro-N-(1-phenylethyl)benzenesulfonamide is CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-nitro-N-(1-phenylethyl)benzenesulfonamide?
The InChIKey is ZHYXXNPABNYAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-11(12-7-3-2-4-8-12)15-21(19,20)14-10-6-5-9-13(14)16(17)18/h2-11,15H,1H3.
What are the key properties of 2-nitro-N-(1-phenylethyl)benzenesulfonamide?
2-nitro-N-(1-phenylethyl)benzenesulfonamide has a molecular weight of 306.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(1-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 604309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).