[2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate

C27H31NO5S — CID 25040903

IUPAC[2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C27H31NO5S/c1-17-3-4-18(2)24(9-17)34(31,32)28-23-7-5-22(6-8-23)26(30)33-16-25(29)27-13-19-10-20(14-27)12-21(11-19)15-27/h3-9,19-21,28H,10-16H2,1-2H3
InChIKeyDGONJDNEBKTTEO-UHFFFAOYSA-N
MW481.61 g/mol
LogP5.05
Rot. Bonds7

About [2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate

[2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate (PubChem CID 25040903) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
PubChem CID25040903
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C27H31NO5S/c1-17-3-4-18(2)24(9-17)34(31,32)28-23-7-5-22(6-8-23)26(30)33-16-25(29)27-13-19-10-20(14-27)12-21(11-19)15-27/h3-9,19-21,28H,10-16H2,1-2H3
InChIKeyDGONJDNEBKTTEO-UHFFFAOYSA-N
XLogP5.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 2626936
[2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 25044124
[2-(cyclopentylamino)-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 42985250
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 2630934
N-cyclopropyl-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 4209618
[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
CID 122386765
[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702712
(2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 18281811
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
CID 27555483

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate (CID 25040903) is [2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate is Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
The InChIKey is DGONJDNEBKTTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-17-3-4-18(2)24(9-17)34(31,32)28-23-7-5-22(6-8-23)26(30)33-16-25(29)27-13-19-10-20(14-27)12-21(11-19)15-27/h3-9,19-21,28H,10-16H2,1-2H3.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
[2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate has a molecular weight of 481.61 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 25040903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).