3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide

C18H14N2O5S — CID 2876244

IUPAC3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C18H14N2O5S/c21-20(22)15-5-4-8-18(13-15)26(23,24)19-14-9-11-17(12-10-14)25-16-6-2-1-3-7-16/h1-13,19H
InChIKeyBVPWUMTVJAETIH-UHFFFAOYSA-N
MW370.39 g/mol
LogP4.19
Rot. Bonds6

About 3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide

3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide (PubChem CID 2876244) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is 3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide
PubChem CID2876244
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C18H14N2O5S/c21-20(22)15-5-4-8-18(13-15)26(23,24)19-14-9-11-17(12-10-14)25-16-6-2-1-3-7-16/h1-13,19H
InChIKeyBVPWUMTVJAETIH-UHFFFAOYSA-N
XLogP4.19
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide (CID 2876244) is 3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide?
The InChIKey is BVPWUMTVJAETIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c21-20(22)15-5-4-8-18(13-15)26(23,24)19-14-9-11-17(12-10-14)25-16-6-2-1-3-7-16/h1-13,19H.
What are the key properties of 3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide?
3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide has a molecular weight of 370.39 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 2876244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).