(2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide

C17H23NO3S — CID 124618216

IUPAC(2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
SMILESCCc1ccccc1CNC(=O)[C@@H]1CC12CCS(=O)(=O)CC2
InChIInChI=1S/C17H23NO3S/c1-2-13-5-3-4-6-14(13)12-18-16(19)15-11-17(15)7-9-22(20,21)10-8-17/h3-6,15H,2,7-12H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyQPKKBQXZVUISJX-HNNXBMFYSA-N
MW321.44 g/mol
LogP2.08
Rot. Bonds4

About (2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide

(2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide (PubChem CID 124618216) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
PubChem CID124618216
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
SMILESCCc1ccccc1CNC(=O)[C@@H]1CC12CCS(=O)(=O)CC2
InChIInChI=1S/C17H23NO3S/c1-2-13-5-3-4-6-14(13)12-18-16(19)15-11-17(15)7-9-22(20,21)10-8-17/h3-6,15H,2,7-12H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyQPKKBQXZVUISJX-HNNXBMFYSA-N
XLogP2.08
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide (CID 124618216) is (2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide is CCc1ccccc1CNC(=O)[C@@H]1CC12CCS(=O)(=O)CC2.
What is the InChIKey of (2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
The InChIKey is QPKKBQXZVUISJX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-2-13-5-3-4-6-14(13)12-18-16(19)15-11-17(15)7-9-22(20,21)10-8-17/h3-6,15H,2,7-12H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
(2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide has a molecular weight of 321.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-ethylphenyl)methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 124618216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).