ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate

C20H26N2O5S — CID 4248662

IUPACethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26N2O5S/c1-2-27-18(23)16-3-5-17(6-4-16)28(25,26)22-21-19(24)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15,22H,2,7-12H2,1H3,(H,21,24)
InChIKeyJMNDNWZINSERCQ-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.39
Rot. Bonds6

About ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate

ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate (PubChem CID 4248662) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate
PubChem CID4248662
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Nameethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26N2O5S/c1-2-27-18(23)16-3-5-17(6-4-16)28(25,26)22-21-19(24)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15,22H,2,7-12H2,1H3,(H,21,24)
InChIKeyJMNDNWZINSERCQ-UHFFFAOYSA-N
XLogP2.39
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]sulfamoyl]benzoate
CID 8500965
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate
CID 2926457
N-(4-methylphenyl)sulfonyladamantane-1-carboxamide
CID 159904270
ethyl 4-[[(2-methylfuran-3-carbonyl)amino]sulfamoyl]benzoate
CID 8615778
ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate
CID 52975206
ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate
CID 66005245
ethyl 4-[[1-(aminomethyl)cyclopentyl]sulfamoyl]benzoate
CID 119980917
ethyl 4-[(3-methylcyclopentyl)sulfamoyl]benzoate
CID 114545305
N'-(3-chloro-4-methyl-5-nitrophenyl)sulfonyladamantane-1-carbohydrazide
CID 27993480
N-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 18159466

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate (CID 4248662) is ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate?
The InChIKey is JMNDNWZINSERCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-2-27-18(23)16-3-5-17(6-4-16)28(25,26)22-21-19(24)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15,22H,2,7-12H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate?
ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate has a molecular weight of 406.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate is sourced from PubChem (CID 4248662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).