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

C24H25NO4S — CID 71904195

IUPAC[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccc(C)c3C)cc2)cc1C
InChIInChI=1S/C24H25NO4S/c1-16-9-14-22(15-18(16)3)30(27,28)25(5)20-10-12-21(13-11-20)29-24(26)23-8-6-7-17(2)19(23)4/h6-15H,1-5H3
InChIKeyCKYYANKIGNRRQU-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.96
Rot. Bonds5

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

[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate (PubChem CID 71904195) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate
PubChem CID71904195
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccc(C)c3C)cc2)cc1C
InChIInChI=1S/C24H25NO4S/c1-16-9-14-22(15-18(16)3)30(27,28)25(5)20-10-12-21(13-11-20)29-24(26)23-8-6-7-17(2)19(23)4/h6-15H,1-5H3
InChIKeyCKYYANKIGNRRQU-UHFFFAOYSA-N
XLogP4.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate
CID 7923671
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4813581
2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid
CID 16775125
N-(4-aminophenyl)-N,3,4-trimethylbenzenesulfonamide
CID 28941396
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate
CID 16550953
phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 8765368
(4-phenoxyphenyl) 2,3-dimethylbenzoate
CID 7961917
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
CID 71904213

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate?
The IUPAC name of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate (CID 71904195) is [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate?
The canonical SMILES for [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate is Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccc(C)c3C)cc2)cc1C.
What is the InChIKey of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate?
The InChIKey is CKYYANKIGNRRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-16-9-14-22(15-18(16)3)30(27,28)25(5)20-10-12-21(13-11-20)29-24(26)23-8-6-7-17(2)19(23)4/h6-15H,1-5H3.
What are the key properties of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate?
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate has a molecular weight of 423.53 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 71904195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).