[2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate

C19H24N2O5S — CID 4560537

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24N2O5S/c20-27(24,25)16-3-1-15(2-4-16)21-17(22)11-26-18(23)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,21,22)(H2,20,24,25)
InChIKeyPBUBISCXZLZUAF-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.03
Rot. Bonds5

About [2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate

[2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate (PubChem CID 4560537) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate
PubChem CID4560537
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24N2O5S/c20-27(24,25)16-3-1-15(2-4-16)21-17(22)11-26-18(23)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,21,22)(H2,20,24,25)
InChIKeyPBUBISCXZLZUAF-UHFFFAOYSA-N
XLogP2.03
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-Sulfamoylphenyl)-2-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]acetamide
CID 3440976
N-(4-sulfamoylphenyl)adamantane-1-carboxamide
CID 3774719
1-(2-Fluorophenyl)-1-cyclopentanecarboxylic acid [2-oxo-2-(4-sulfamoylanilino)ethyl] ester
CID 2389343
1-(4-Fluorophenyl)-1-cyclopentanecarboxylic acid [2-oxo-2-(4-sulfamoylanilino)ethyl] ester
CID 2418189
Cambridge id 6088486
CID 2885413
[2-Oxo-2-(3-sulfamoylanilino)ethyl] cyclohexanecarboxylate
CID 3359578
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3976510
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 4029771
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 4282973
[2-(Cyclohexanecarbonylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 4305442
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[2-(1-Adamantylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 5032977

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate (CID 4560537) is [2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate?
The InChIKey is PBUBISCXZLZUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c20-27(24,25)16-3-1-15(2-4-16)21-17(22)11-26-18(23)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,21,22)(H2,20,24,25).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4560537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).