4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide

C20H15N3O6S — CID 25335074

IUPAC4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2)cc1
InChIInChI=1S/C20H15N3O6S/c1-28-17-5-2-15(3-6-17)22-30(26,27)19-9-7-18(8-10-19)29-20-11-4-16(23(24)25)12-14(20)13-21/h2-12,22H,1H3
InChIKeyCROFBICEDBLWEW-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.07
Rot. Bonds7

About 4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide

4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 25335074) has the molecular formula C20H15N3O6S and a molecular weight of 425.42 g/mol. Its IUPAC name is 4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID25335074
Molecular FormulaC20H15N3O6S
Molecular Weight425.42 g/mol
Exact Mass425.07
IUPAC Name4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2)cc1
InChIInChI=1S/C20H15N3O6S/c1-28-17-5-2-15(3-6-17)22-30(26,27)19-9-7-18(8-10-19)29-20-11-4-16(23(24)25)12-14(20)13-21/h2-12,22H,1H3
InChIKeyCROFBICEDBLWEW-UHFFFAOYSA-N
XLogP4.07
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide (CID 25335074) is 4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2)cc1.
What is the InChIKey of 4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is CROFBICEDBLWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6S/c1-28-17-5-2-15(3-6-17)22-30(26,27)19-9-7-18(8-10-19)29-20-11-4-16(23(24)25)12-14(20)13-21/h2-12,22H,1H3.
What are the key properties of 4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide?
4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 425.42 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 25335074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).