N-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide

C15H14N2O5S — CID 3133066

IUPACN-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(N(CC2CO2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14N2O5S/c18-17(19)13-8-6-12(7-9-13)16(10-14-11-22-14)23(20,21)15-4-2-1-3-5-15/h1-9,14H,10-11H2
InChIKeyWCEBYNLIMXAZQR-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.19
Rot. Bonds6

About N-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide

N-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide (PubChem CID 3133066) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is N-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide
PubChem CID3133066
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC NameN-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(N(CC2CO2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14N2O5S/c18-17(19)13-8-6-12(7-9-13)16(10-14-11-22-14)23(20,21)15-4-2-1-3-5-15/h1-9,14H,10-11H2
InChIKeyWCEBYNLIMXAZQR-UHFFFAOYSA-N
XLogP2.19
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide (CID 3133066) is N-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(N(CC2CO2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide?
The InChIKey is WCEBYNLIMXAZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c18-17(19)13-8-6-12(7-9-13)16(10-14-11-22-14)23(20,21)15-4-2-1-3-5-15/h1-9,14H,10-11H2.
What are the key properties of N-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide?
N-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide has a molecular weight of 334.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3133066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).