[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate

C26H37N3O6S — CID 16544343

IUPAC[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)C23CC4CC(CC(NC(C)=O)(C4)C2)C3)ccc1C
InChIInChI=1S/C26H37N3O6S/c1-5-29(6-2)36(33,34)22-10-21(8-7-17(22)3)27-23(31)15-35-24(32)25-11-19-9-20(12-25)14-26(13-19,16-25)28-18(4)30/h7-8,10,19-20H,5-6,9,11-16H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyKDIOZQIHPJQJOU-UHFFFAOYSA-N
MW519.66 g/mol
LogP2.98
Rot. Bonds9

About [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate

[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate (PubChem CID 16544343) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
PubChem CID16544343
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC Name[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)C23CC4CC(CC(NC(C)=O)(C4)C2)C3)ccc1C
InChIInChI=1S/C26H37N3O6S/c1-5-29(6-2)36(33,34)22-10-21(8-7-17(22)3)27-23(31)15-35-24(32)25-11-19-9-20(12-25)14-26(13-19,16-25)28-18(4)30/h7-8,10,19-20H,5-6,9,11-16H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyKDIOZQIHPJQJOU-UHFFFAOYSA-N
XLogP2.98
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate with MolForge

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Related Compounds

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4307596
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562
cis-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020660
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98215186
[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29345331
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945718
[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 2094471

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate (CID 16544343) is [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate is CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)C23CC4CC(CC(NC(C)=O)(C4)C2)C3)ccc1C.
What is the InChIKey of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
The InChIKey is KDIOZQIHPJQJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-5-29(6-2)36(33,34)22-10-21(8-7-17(22)3)27-23(31)15-35-24(32)25-11-19-9-20(12-25)14-26(13-19,16-25)28-18(4)30/h7-8,10,19-20H,5-6,9,11-16H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate has a molecular weight of 519.66 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 16544343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).