N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide

C15H23NO3S — CID 4537953

IUPACN-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H23NO3S/c17-15(16-13-1-2-20(18,19)8-13)14-11-4-9-3-10(6-11)7-12(14)5-9/h9-14H,1-8H2,(H,16,17)
InChIKeyVMFQOHVIQHFEJL-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.36
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide

N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide (PubChem CID 4537953) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide
PubChem CID4537953
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H23NO3S/c17-15(16-13-1-2-20(18,19)8-13)14-11-4-9-3-10(6-11)7-12(14)5-9/h9-14H,1-8H2,(H,16,17)
InChIKeyVMFQOHVIQHFEJL-UHFFFAOYSA-N
XLogP1.36
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide (CID 4537953) is N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide is O=C(NC1CCS(=O)(=O)C1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide?
The InChIKey is VMFQOHVIQHFEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c17-15(16-13-1-2-20(18,19)8-13)14-11-4-9-3-10(6-11)7-12(14)5-9/h9-14H,1-8H2,(H,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide has a molecular weight of 297.42 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide is sourced from PubChem (CID 4537953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).