N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide

C20H15N3O5S — CID 9107537

IUPACN-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2)cc1
InChIInChI=1S/C20H15N3O5S/c1-14-2-9-19(10-3-14)29(26,27)22-16-4-7-18(8-5-16)28-20-11-6-17(23(24)25)12-15(20)13-21/h2-12,22H,1H3
InChIKeyAVSXYSVIQQBUDG-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.37
Rot. Bonds6

About N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide

N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide (PubChem CID 9107537) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide
PubChem CID9107537
Molecular FormulaC20H15N3O5S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC NameN-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2)cc1
InChIInChI=1S/C20H15N3O5S/c1-14-2-9-19(10-3-14)29(26,27)22-16-4-7-18(8-5-16)28-20-11-6-17(23(24)25)12-15(20)13-21/h2-12,22H,1H3
InChIKeyAVSXYSVIQQBUDG-UHFFFAOYSA-N
XLogP4.37
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.37
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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Related Compounds

4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide
CID 169371299
2-(4-anilinophenoxy)-5-nitrobenzonitrile
CID 18280891
N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(2-methoxy-5-nitrophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 1251026
2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
CID 143108304
4-(2-chlorophenoxy)-N-(4-nitrophenyl)benzenesulfonamide
CID 3535744
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
CID 21367365
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide
CID 169371120
[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate
CID 2888384
N-[4-(3,4-dimethylphenoxy)phenyl]-4-methylbenzenesulfonamide
CID 1377807
N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2711951

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide (CID 9107537) is N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2)cc1.
What is the InChIKey of N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is AVSXYSVIQQBUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S/c1-14-2-9-19(10-3-14)29(26,27)22-16-4-7-18(8-5-16)28-20-11-6-17(23(24)25)12-15(20)13-21/h2-12,22H,1H3.
What are the key properties of N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide?
N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 409.42 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 9107537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).