N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide

C21H28N2O3S2 — CID 169138868

IUPACN-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(NS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H28N2O3S2/c1-3-18-14-19-20(27-18)8-13-26-21(19)9-11-23(12-10-21)15-16-4-6-17(7-5-16)22-28(2,24)25/h4-7,14,22H,3,8-13,15H2,1-2H3
InChIKeyPAICCKCRLJZLCZ-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.75
Rot. Bonds5

About N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide

N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide (PubChem CID 169138868) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide
PubChem CID169138868
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC NameN-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(NS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H28N2O3S2/c1-3-18-14-19-20(27-18)8-13-26-21(19)9-11-23(12-10-21)15-16-4-6-17(7-5-16)22-28(2,24)25/h4-7,14,22H,3,8-13,15H2,1-2H3
InChIKeyPAICCKCRLJZLCZ-UHFFFAOYSA-N
XLogP3.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide (CID 169138868) is N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide is CCc1cc2c(s1)CCOC21CCN(Cc2ccc(NS(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is PAICCKCRLJZLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-3-18-14-19-20(27-18)8-13-26-21(19)9-11-23(12-10-21)15-16-4-6-17(7-5-16)22-28(2,24)25/h4-7,14,22H,3,8-13,15H2,1-2H3.
What are the key properties of N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide?
N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 420.60 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 169138868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).