1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide

C23H29NO4S — CID 3890742

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)C2
InChIInChI=1S/C23H29NO4S/c1-22(2)19-10-12-23(22,21(25)15-19)17-29(26,27)24(16-20-9-6-14-28-20)13-11-18-7-4-3-5-8-18/h3-9,14,19H,10-13,15-17H2,1-2H3
InChIKeyQBBMBZHEQSUZKL-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.05
Rot. Bonds8

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide (PubChem CID 3890742) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide
PubChem CID3890742
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)C2
InChIInChI=1S/C23H29NO4S/c1-22(2)19-10-12-23(22,21(25)15-19)17-29(26,27)24(16-20-9-6-14-28-20)13-11-18-7-4-3-5-8-18/h3-9,14,19H,10-13,15-17H2,1-2H3
InChIKeyQBBMBZHEQSUZKL-UHFFFAOYSA-N
XLogP4.05
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
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-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide (CID 3890742) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)C2.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide?
The InChIKey is QBBMBZHEQSUZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-22(2)19-10-12-23(22,21(25)15-19)17-29(26,27)24(16-20-9-6-14-28-20)13-11-18-7-4-3-5-8-18/h3-9,14,19H,10-13,15-17H2,1-2H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 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-(furan-2-ylmethyl)-N-(2-phenylethyl)methanesulfonamide is sourced from PubChem (CID 3890742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).