methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate

C20H26N2O6S — CID 55879812

IUPACmethyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/C20H26N2O6S/c1-28-19(25)16-7-15(2-3-17(16)23)29(26,27)22-21-18(24)11-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14,22-23H,4-6,8-11H2,1H3,(H,21,24)
InChIKeyLEDLVDQOQCODDR-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.09
Rot. Bonds6

About methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate

methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate (PubChem CID 55879812) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate
PubChem CID55879812
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Namemethyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/C20H26N2O6S/c1-28-19(25)16-7-15(2-3-17(16)23)29(26,27)22-21-18(24)11-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14,22-23H,4-6,8-11H2,1H3,(H,21,24)
InChIKeyLEDLVDQOQCODDR-UHFFFAOYSA-N
XLogP2.09
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-acetylphenyl)sulfonyl-2-(1-adamantyl)acetohydrazide
CID 26983030
2-(1-adamantyl)-N'-(3-chloro-4-fluorophenyl)sulfonylacetohydrazide
CID 8616511
2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide
CID 8616538
2-(1-adamantyl)-N'-(2-methoxy-5-methylphenyl)sulfonylacetohydrazide
CID 8515821
3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 34056891
2-(1-adamantyl)-N'-(2,4-difluorophenyl)sulfonylacetohydrazide
CID 8616471
2-(1-adamantyl)-N'-(4-chloro-2-fluorophenyl)sulfonylacetohydrazide
CID 8616537
2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide
CID 26983035
4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 24636731
methyl 2-hydroxy-5-methoxysulfonylbenzoate
CID 131860467
2-(1-adamantyl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 3340169
methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate
CID 61061961

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate (CID 55879812) is methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate is COC(=O)c1cc(S(=O)(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1O.
What is the InChIKey of methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate?
The InChIKey is LEDLVDQOQCODDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-28-19(25)16-7-15(2-3-17(16)23)29(26,27)22-21-18(24)11-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14,22-23H,4-6,8-11H2,1H3,(H,21,24).
What are the key properties of methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate?
methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate has a molecular weight of 422.50 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate is sourced from PubChem (CID 55879812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).