N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide

C21H32F2N2O3S2 — CID 169139916

IUPACN-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CC(CN2CC[C@]3(C[C@@H]2C)OCCc2cc(CC(F)F)sc23)C1
InChIInChI=1S/C21H32F2N2O3S2/c1-3-30(26,27)24-17-8-15(9-17)13-25-6-5-21(12-14(25)2)20-16(4-7-28-21)10-18(29-20)11-19(22)23/h10,14-15,17,19,24H,3-9,11-13H2,1-2H3/t14-,15?,17?,21+/m0/s1
InChIKeyXGXKALNLFFPKBV-CGFSVMIUSA-N
MW462.63 g/mol
LogP3.53
Rot. Bonds7

About N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide

N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide (PubChem CID 169139916) has the molecular formula C21H32F2N2O3S2 and a molecular weight of 462.63 g/mol. Its IUPAC name is N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide
PubChem CID169139916
Molecular FormulaC21H32F2N2O3S2
Molecular Weight462.63 g/mol
Exact Mass462.18
IUPAC NameN-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CC(CN2CC[C@]3(C[C@@H]2C)OCCc2cc(CC(F)F)sc23)C1
InChIInChI=1S/C21H32F2N2O3S2/c1-3-30(26,27)24-17-8-15(9-17)13-25-6-5-21(12-14(25)2)20-16(4-7-28-21)10-18(29-20)11-19(22)23/h10,14-15,17,19,24H,3-9,11-13H2,1-2H3/t14-,15?,17?,21+/m0/s1
InChIKeyXGXKALNLFFPKBV-CGFSVMIUSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide?
The IUPAC name of N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide (CID 169139916) is N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide?
The canonical SMILES for N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide is CCS(=O)(=O)NC1CC(CN2CC[C@]3(C[C@@H]2C)OCCc2cc(CC(F)F)sc23)C1.
What is the InChIKey of N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide?
The InChIKey is XGXKALNLFFPKBV-CGFSVMIUSA-N. The full InChI is InChI=1S/C21H32F2N2O3S2/c1-3-30(26,27)24-17-8-15(9-17)13-25-6-5-21(12-14(25)2)20-16(4-7-28-21)10-18(29-20)11-19(22)23/h10,14-15,17,19,24H,3-9,11-13H2,1-2H3/t14-,15?,17?,21+/m0/s1.
What are the key properties of N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide?
N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide has a molecular weight of 462.63 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide is sourced from PubChem (CID 169139916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).