[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate

C25H24N2O5S — CID 16550953

IUPAC[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C(C)Oc3ccc(C#N)cc3)cc2)cc1C
InChIInChI=1S/C25H24N2O5S/c1-17-5-14-24(15-18(17)2)33(29,30)27(4)21-8-12-23(13-9-21)32-25(28)19(3)31-22-10-6-20(16-26)7-11-22/h5-15,19H,1-4H3
InChIKeyQYIIMWYYJQWBSS-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.37
Rot. Bonds7

About [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate

[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate (PubChem CID 16550953) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate
PubChem CID16550953
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C(C)Oc3ccc(C#N)cc3)cc2)cc1C
InChIInChI=1S/C25H24N2O5S/c1-17-5-14-24(15-18(17)2)33(29,30)27(4)21-8-12-23(13-9-21)32-25(28)19(3)31-22-10-6-20(16-26)7-11-22/h5-15,19H,1-4H3
InChIKeyQYIIMWYYJQWBSS-UHFFFAOYSA-N
XLogP4.37
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid
CID 16775125
3-amino-N-(4-cyanophenyl)-N,4-dimethylbenzenesulfonamide
CID 62982630
2-(4-cyanophenoxy)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]propanamide
CID 16546882
(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
CID 7913075
N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide
CID 27816378
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate
CID 7923671
(2R)-2-(4-cyanophenoxy)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 8838712
(2S)-2-(4-cyanophenoxy)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 8838711
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 4813547
4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 3597049
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate
CID 71904195
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 26203204

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate?
The IUPAC name of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate (CID 16550953) is [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate is Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C(C)Oc3ccc(C#N)cc3)cc2)cc1C.
What is the InChIKey of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate?
The InChIKey is QYIIMWYYJQWBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-17-5-14-24(15-18(17)2)33(29,30)27(4)21-8-12-23(13-9-21)32-25(28)19(3)31-22-10-6-20(16-26)7-11-22/h5-15,19H,1-4H3.
What are the key properties of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate?
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate has a molecular weight of 464.54 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 16550953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).