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

C16H29NO5S — CID 5205892

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-bis(2-methoxyethyl)methanesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C16H29NO5S/c1-15(2)13-5-6-16(15,14(18)11-13)12-23(19,20)17(7-9-21-3)8-10-22-4/h13H,5-12H2,1-4H3
InChIKeyHVDPRAHJAOCWOO-UHFFFAOYSA-N
MW347.48 g/mol
LogP1.31
Rot. Bonds9

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

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-bis(2-methoxyethyl)methanesulfonamide (PubChem CID 5205892) has the molecular formula C16H29NO5S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-bis(2-methoxyethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-bis(2-methoxyethyl)methanesulfonamide
PubChem CID5205892
Molecular FormulaC16H29NO5S
Molecular Weight347.48 g/mol
Exact Mass347.18
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-bis(2-methoxyethyl)methanesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C16H29NO5S/c1-15(2)13-5-6-16(15,14(18)11-13)12-23(19,20)17(7-9-21-3)8-10-22-4/h13H,5-12H2,1-4H3
InChIKeyHVDPRAHJAOCWOO-UHFFFAOYSA-N
XLogP1.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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,N-bis(2-methoxyethyl)methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-bis(2-methoxyethyl)methanesulfonamide (CID 5205892) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-bis(2-methoxyethyl)methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-bis(2-methoxyethyl)methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-bis(2-methoxyethyl)methanesulfonamide is COCCN(CCOC)S(=O)(=O)CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-bis(2-methoxyethyl)methanesulfonamide?
The InChIKey is HVDPRAHJAOCWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5S/c1-15(2)13-5-6-16(15,14(18)11-13)12-23(19,20)17(7-9-21-3)8-10-22-4/h13H,5-12H2,1-4H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-bis(2-methoxyethyl)methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-bis(2-methoxyethyl)methanesulfonamide has a molecular weight of 347.48 g/mol, XLogP of 1.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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,N-bis(2-methoxyethyl)methanesulfonamide is sourced from PubChem (CID 5205892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).