1-adamantylmethyl 4-(methanesulfonamido)benzoate

C19H25NO4S — CID 5305298

IUPAC1-adamantylmethyl 4-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1ccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H25NO4S/c1-25(22,23)20-17-4-2-16(3-5-17)18(21)24-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,20H,6-12H2,1H3
InChIKeyFEFWRHQRRDYDIO-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.43
Rot. Bonds5

About 1-adamantylmethyl 4-(methanesulfonamido)benzoate

1-adamantylmethyl 4-(methanesulfonamido)benzoate (PubChem CID 5305298) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-adamantylmethyl 4-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name1-adamantylmethyl 4-(methanesulfonamido)benzoate
PubChem CID5305298
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name1-adamantylmethyl 4-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1ccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H25NO4S/c1-25(22,23)20-17-4-2-16(3-5-17)18(21)24-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,20H,6-12H2,1H3
InChIKeyFEFWRHQRRDYDIO-UHFFFAOYSA-N
XLogP3.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 4-(methanesulfonamido)benzoate?
The IUPAC name of 1-adamantylmethyl 4-(methanesulfonamido)benzoate (CID 5305298) is 1-adamantylmethyl 4-(methanesulfonamido)benzoate.
What is the SMILES notation for 1-adamantylmethyl 4-(methanesulfonamido)benzoate?
The canonical SMILES for 1-adamantylmethyl 4-(methanesulfonamido)benzoate is CS(=O)(=O)Nc1ccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-adamantylmethyl 4-(methanesulfonamido)benzoate?
The InChIKey is FEFWRHQRRDYDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-25(22,23)20-17-4-2-16(3-5-17)18(21)24-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,20H,6-12H2,1H3.
What are the key properties of 1-adamantylmethyl 4-(methanesulfonamido)benzoate?
1-adamantylmethyl 4-(methanesulfonamido)benzoate has a molecular weight of 363.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 4-(methanesulfonamido)benzoate is sourced from PubChem (CID 5305298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).