[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C23H32N2O6S — CID 3961467

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C23H32N2O6S/c1-3-25(4-2)32(29,30)19-7-5-18(6-8-19)24-20(26)14-31-21(27)22-10-16-9-17(11-22)13-23(28,12-16)15-22/h5-8,16-17,28H,3-4,9-15H2,1-2H3,(H,24,26)
InChIKeyZRJLAYFVXLGRKZ-UHFFFAOYSA-N
MW464.58 g/mol
LogP2.53
Rot. Bonds8

About [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 3961467) has the molecular formula C23H32N2O6S and a molecular weight of 464.58 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID3961467
Molecular FormulaC23H32N2O6S
Molecular Weight464.58 g/mol
Exact Mass464.20
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C23H32N2O6S/c1-3-25(4-2)32(29,30)19-7-5-18(6-8-19)24-20(26)14-31-21(27)22-10-16-9-17(11-22)13-23(28,12-16)15-22/h5-8,16-17,28H,3-4,9-15H2,1-2H3,(H,24,26)
InChIKeyZRJLAYFVXLGRKZ-UHFFFAOYSA-N
XLogP2.53
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-Chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4025419
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 4029771
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl adamantane-1-carboxylate
CID 4560537
N,N-dimethylformamide;[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 16238964
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2085638
[2-[4-(Dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 3462370
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3951466
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-cyclohexylacetate
CID 24979486
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-butylcyclohexane-1-carboxylate
CID 3307545
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-cyclohexylpropanoate
CID 24357272
[1-Oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-cyclohexylpropanoate
CID 16293089
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 5146117

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 3961467) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is ZRJLAYFVXLGRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6S/c1-3-25(4-2)32(29,30)19-7-5-18(6-8-19)24-20(26)14-31-21(27)22-10-16-9-17(11-22)13-23(28,12-16)15-22/h5-8,16-17,28H,3-4,9-15H2,1-2H3,(H,24,26).
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 464.58 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 3961467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).