1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide

C21H32N2O3S — CID 60570039

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide
SMILESCCN(CCNS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccccc1C
InChIInChI=1S/C21H32N2O3S/c1-5-23(18-9-7-6-8-16(18)2)13-12-22-27(25,26)15-21-11-10-17(14-19(21)24)20(21,3)4/h6-9,17,22H,5,10-15H2,1-4H3
InChIKeyZPKBCTWWQIVJHK-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.14
Rot. Bonds8

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide (PubChem CID 60570039) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide
PubChem CID60570039
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide
SMILESCCN(CCNS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccccc1C
InChIInChI=1S/C21H32N2O3S/c1-5-23(18-9-7-6-8-16(18)2)13-12-22-27(25,26)15-21-11-10-17(14-19(21)24)20(21,3)4/h6-9,17,22H,5,10-15H2,1-4H3
InChIKeyZPKBCTWWQIVJHK-UHFFFAOYSA-N
XLogP3.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide (CID 60570039) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide is CCN(CCNS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccccc1C.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide?
The InChIKey is ZPKBCTWWQIVJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-5-23(18-9-7-6-8-16(18)2)13-12-22-27(25,26)15-21-11-10-17(14-19(21)24)20(21,3)4/h6-9,17,22H,5,10-15H2,1-4H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide has a molecular weight of 392.57 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]methanesulfonamide is sourced from PubChem (CID 60570039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).