1-cyano-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]methanesulfonamide

C21H29F2N3O3S2 — CID 169138926

IUPAC1-cyano-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]methanesulfonamide
SMILESC[C@H]1C[C@@]2(CCN1CC1CC(NS(=O)(=O)CC#N)C1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C21H29F2N3O3S2/c1-14-12-21(20-16(2-6-29-21)10-18(30-20)11-19(22)23)3-5-26(14)13-15-8-17(9-15)25-31(27,28)7-4-24/h10,14-15,17,19,25H,2-3,5-9,11-13H2,1H3/t14-,15?,17?,21+/m0/s1
InChIKeyWRMBHOXZUOGGHX-CGFSVMIUSA-N
MW473.61 g/mol
LogP3.03
Rot. Bonds7

About 1-cyano-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]methanesulfonamide

1-cyano-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]methanesulfonamide (PubChem CID 169138926) has the molecular formula C21H29F2N3O3S2 and a molecular weight of 473.61 g/mol. Its IUPAC name is 1-cyano-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]methanesulfonamide.

Molecular Properties

Compound Name1-cyano-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]methanesulfonamide
PubChem CID169138926
Molecular FormulaC21H29F2N3O3S2
Molecular Weight473.61 g/mol
Exact Mass473.16
IUPAC Name1-cyano-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]methanesulfonamide
SMILESC[C@H]1C[C@@]2(CCN1CC1CC(NS(=O)(=O)CC#N)C1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C21H29F2N3O3S2/c1-14-12-21(20-16(2-6-29-21)10-18(30-20)11-19(22)23)3-5-26(14)13-15-8-17(9-15)25-31(27,28)7-4-24/h10,14-15,17,19,25H,2-3,5-9,11-13H2,1H3/t14-,15?,17?,21+/m0/s1
InChIKeyWRMBHOXZUOGGHX-CGFSVMIUSA-N
XLogP3.03
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyano-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]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-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]methanesulfonamide?
The IUPAC name of 1-cyano-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]methanesulfonamide (CID 169138926) is 1-cyano-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]methanesulfonamide.
What is the SMILES notation for 1-cyano-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]methanesulfonamide?
The canonical SMILES for 1-cyano-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]methanesulfonamide is C[C@H]1C[C@@]2(CCN1CC1CC(NS(=O)(=O)CC#N)C1)OCCc1cc(CC(F)F)sc12.
What is the InChIKey of 1-cyano-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]methanesulfonamide?
The InChIKey is WRMBHOXZUOGGHX-CGFSVMIUSA-N. The full InChI is InChI=1S/C21H29F2N3O3S2/c1-14-12-21(20-16(2-6-29-21)10-18(30-20)11-19(22)23)3-5-26(14)13-15-8-17(9-15)25-31(27,28)7-4-24/h10,14-15,17,19,25H,2-3,5-9,11-13H2,1H3/t14-,15?,17?,21+/m0/s1.
What are the key properties of 1-cyano-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]methanesulfonamide?
1-cyano-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]methanesulfonamide has a molecular weight of 473.61 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-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]methanesulfonamide is sourced from PubChem (CID 169138926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).