[2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate

C27H31NO5S — CID 25044124

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C27H31NO5S/c1-17-4-3-5-22(8-17)28-34(31,32)23-7-6-18(2)24(12-23)26(30)33-16-25(29)27-13-19-9-20(14-27)11-21(10-19)15-27/h3-8,12,19-21,28H,9-11,13-16H2,1-2H3
InChIKeyNWUMIUGIVWXNJM-UHFFFAOYSA-N
MW481.61 g/mol
LogP5.05
Rot. Bonds7

About [2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate

[2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 25044124) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID25044124
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C27H31NO5S/c1-17-4-3-5-22(8-17)28-34(31,32)23-7-6-18(2)24(12-23)26(30)33-16-25(29)27-13-19-9-20(14-27)11-21(10-19)15-27/h3-8,12,19-21,28H,9-11,13-16H2,1-2H3
InChIKeyNWUMIUGIVWXNJM-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

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Related Compounds

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 41399101
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 2631471
[2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 42968167
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 2579895
N-methoxy-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 30796988
[2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 25040903
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 25035893
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 41399072
N-(3-aminopropyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 119405384
ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate
CID 4096134
[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765096
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-prop-2-ynylbenzamide
CID 30601752

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate (CID 25044124) is [2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)c2)c1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is NWUMIUGIVWXNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-17-4-3-5-22(8-17)28-34(31,32)23-7-6-18(2)24(12-23)26(30)33-16-25(29)27-13-19-9-20(14-27)11-21(10-19)15-27/h3-8,12,19-21,28H,9-11,13-16H2,1-2H3.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
[2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]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] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25044124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).