1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide

C18H31NO5S — CID 170691205

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide
SMILESCOCCN(CC1CCOC1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C18H31NO5S/c1-17(2)15-4-6-18(17,16(20)10-15)13-25(21,22)19(7-9-23-3)11-14-5-8-24-12-14/h14-15H,4-13H2,1-3H3
InChIKeyMKKRFSZGIAXUIR-UHFFFAOYSA-N
MW373.52 g/mol
LogP1.70
Rot. Bonds8

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide (PubChem CID 170691205) has the molecular formula C18H31NO5S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide
PubChem CID170691205
Molecular FormulaC18H31NO5S
Molecular Weight373.52 g/mol
Exact Mass373.19
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide
SMILESCOCCN(CC1CCOC1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C18H31NO5S/c1-17(2)15-4-6-18(17,16(20)10-15)13-25(21,22)19(7-9-23-3)11-14-5-8-24-12-14/h14-15H,4-13H2,1-3H3
InChIKeyMKKRFSZGIAXUIR-UHFFFAOYSA-N
XLogP1.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7,7-Dimethyl-1-(morpholine-4-sulfonylmethyl)-bicyclo[2.2.1]heptan-2-one
CID 3149640
(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 859959
1-{[(2,6-Dimethylmorpholin-4-yl)sulfonyl]methyl}-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 3347564
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-bis(2-methoxyethyl)methanesulfonamide
CID 5205892
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-[2-(thiolan-2-yl)ethyl]methanesulfonamide
CID 170691186
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[(2,4-dimethyloxolan-3-yl)methyl]methanesulfonamide
CID 170691218
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(oxolan-3-ylmethyl)-N-(thiolan-2-ylmethyl)methanesulfonamide
CID 170691280
(1R,4S)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 859958
(1S,4R)-1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 2138711
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-bis(2-methoxyethyl)methanesulfonamide
CID 2423091
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-bis(2-methoxyethyl)methanesulfonamide
CID 2431190
(1S,4R)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 6591981

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide (CID 170691205) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide is COCCN(CC1CCOC1)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-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide?
The InChIKey is MKKRFSZGIAXUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5S/c1-17(2)15-4-6-18(17,16(20)10-15)13-25(21,22)19(7-9-23-3)11-14-5-8-24-12-14/h14-15H,4-13H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide has a molecular weight of 373.52 g/mol, XLogP of 1.70, 8 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-(2-methoxyethyl)-N-(oxolan-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 170691205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).