N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide

C17H31NO4S — CID 22876525

IUPACN-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide
SMILESCC1(C)[C@H]2C[C@H](NS(C)(=O)=O)[C@@H](CCOC3CCCCO3)[C@@H]1C2
InChIInChI=1S/C17H31NO4S/c1-17(2)12-10-14(17)13(15(11-12)18-23(3,19)20)7-9-22-16-6-4-5-8-21-16/h12-16,18H,4-11H2,1-3H3/t12-,13+,14+,15+,16?/m1/s1
InChIKeyFGQSAFSXMWDXMM-PSKHHZKYSA-N
MW345.51 g/mol
LogP2.52
Rot. Bonds6

About N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide

N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide (PubChem CID 22876525) has the molecular formula C17H31NO4S and a molecular weight of 345.51 g/mol. Its IUPAC name is N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide
PubChem CID22876525
Molecular FormulaC17H31NO4S
Molecular Weight345.51 g/mol
Exact Mass345.20
IUPAC NameN-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide
SMILESCC1(C)[C@H]2C[C@H](NS(C)(=O)=O)[C@@H](CCOC3CCCCO3)[C@@H]1C2
InChIInChI=1S/C17H31NO4S/c1-17(2)12-10-14(17)13(15(11-12)18-23(3,19)20)7-9-22-16-6-4-5-8-21-16/h12-16,18H,4-11H2,1-3H3/t12-,13+,14+,15+,16?/m1/s1
InChIKeyFGQSAFSXMWDXMM-PSKHHZKYSA-N
XLogP2.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide with MolForge

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Related Compounds

[(2R,3S)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate
CID 54338804
(2R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-ol
CID 70512661
(1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one
CID 14352708
1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane
CID 67217297
2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 142550860
6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate
CID 121002580
2-(4,4-dimethylpentoxy)oxane
CID 59628221
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
2-(2-nitroethoxy)oxane
CID 3748656
Methylbis{6-[(oxan-2-yl)oxy]hexyl}silane
CID 78062562
N-ethyl-2-(oxan-2-yloxy)ethanamine
CID 14435554
2-(2-methylsulfinylethoxy)oxane
CID 139397304

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide?
The IUPAC name of N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide (CID 22876525) is N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide?
The canonical SMILES for N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide is CC1(C)[C@H]2C[C@H](NS(C)(=O)=O)[C@@H](CCOC3CCCCO3)[C@@H]1C2.
What is the InChIKey of N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide?
The InChIKey is FGQSAFSXMWDXMM-PSKHHZKYSA-N. The full InChI is InChI=1S/C17H31NO4S/c1-17(2)12-10-14(17)13(15(11-12)18-23(3,19)20)7-9-22-16-6-4-5-8-21-16/h12-16,18H,4-11H2,1-3H3/t12-,13+,14+,15+,16?/m1/s1.
What are the key properties of N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide?
N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide has a molecular weight of 345.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]-3-bicyclo[3.1.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 22876525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).