4-(1-adamantylsulfamoyl)benzoate

C17H20NO4S- — CID 7119512

IUPAC4-(1-adamantylsulfamoyl)benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H21NO4S/c19-16(20)14-1-3-15(4-2-14)23(21,22)18-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,18H,5-10H2,(H,19,20)/p-1
InChIKeyZEIDREWROQJNPT-UHFFFAOYSA-M
MW334.42 g/mol
LogP1.30
Rot. Bonds4

About 4-(1-adamantylsulfamoyl)benzoate

4-(1-adamantylsulfamoyl)benzoate (PubChem CID 7119512) has the molecular formula C17H20NO4S- and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(1-adamantylsulfamoyl)benzoate.

Molecular Properties

Compound Name4-(1-adamantylsulfamoyl)benzoate
PubChem CID7119512
Molecular FormulaC17H20NO4S-
Molecular Weight334.42 g/mol
Exact Mass334.11
IUPAC Name4-(1-adamantylsulfamoyl)benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H21NO4S/c19-16(20)14-1-3-15(4-2-14)23(21,22)18-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,18H,5-10H2,(H,19,20)/p-1
InChIKeyZEIDREWROQJNPT-UHFFFAOYSA-M
XLogP1.30
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylsulfamoyl)benzoate?
The IUPAC name of 4-(1-adamantylsulfamoyl)benzoate (CID 7119512) is 4-(1-adamantylsulfamoyl)benzoate.
What is the SMILES notation for 4-(1-adamantylsulfamoyl)benzoate?
The canonical SMILES for 4-(1-adamantylsulfamoyl)benzoate is O=C([O-])c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-(1-adamantylsulfamoyl)benzoate?
The InChIKey is ZEIDREWROQJNPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21NO4S/c19-16(20)14-1-3-15(4-2-14)23(21,22)18-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,18H,5-10H2,(H,19,20)/p-1.
What are the key properties of 4-(1-adamantylsulfamoyl)benzoate?
4-(1-adamantylsulfamoyl)benzoate has a molecular weight of 334.42 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylsulfamoyl)benzoate is sourced from PubChem (CID 7119512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).