N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide

C22H19N3O5S — CID 27816378

IUPACN-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc(C#N)cc3[N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C22H19N3O5S/c1-15-4-10-20(12-16(15)2)31(28,29)24(3)18-6-8-19(9-7-18)30-22-11-5-17(14-23)13-21(22)25(26)27/h4-13H,1-3H3
InChIKeyYTAPXYJSUOMTJS-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.70
Rot. Bonds6

About N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide

N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide (PubChem CID 27816378) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide
PubChem CID27816378
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC NameN-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc(C#N)cc3[N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C22H19N3O5S/c1-15-4-10-20(12-16(15)2)31(28,29)24(3)18-6-8-19(9-7-18)30-22-11-5-17(14-23)13-21(22)25(26)27/h4-13H,1-3H3
InChIKeyYTAPXYJSUOMTJS-UHFFFAOYSA-N
XLogP4.70
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
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-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]-3-nitrobenzamide
CID 26451632
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
CID 133477922
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate
CID 16550953
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
3-amino-N-(4-cyanophenyl)-N,4-dimethylbenzenesulfonamide
CID 62982630
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
N-(3-chloro-4-methoxyphenyl)-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 99628913
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide
CID 133330261
2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
CID 107107540

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide (CID 27816378) is N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc(C#N)cc3[N+](=O)[O-])cc2)cc1C.
What is the InChIKey of N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide?
The InChIKey is YTAPXYJSUOMTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-15-4-10-20(12-16(15)2)31(28,29)24(3)18-6-8-19(9-7-18)30-22-11-5-17(14-23)13-21(22)25(26)27/h4-13H,1-3H3.
What are the key properties of N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide?
N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide has a molecular weight of 437.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 27816378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).