N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide

C26H34N4O4S2 — CID 170128035

About N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide

N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide (PubChem CID 170128035) has the molecular formula C26H34N4O4S2 and a molecular weight of 530.72 g/mol. Its IUPAC name is N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
• PubChem CID: 170128035
• Molecular Formula: C26H34N4O4S2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
• SMILES: CCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)C2)[C@@H](C)C1
• InChI: InChI=1S/C26H34N4O4S2/c1-3-19-12-21-24(35-19)6-9-34-26(21)7-8-30(16(2)14-26)15-17-10-18(11-17)29-36(32,33)20-4-5-22-23(13-20)28-25(31)27-22/h4-5,12-13,16-18,29H,3,6-11,14-15H2,1-2H3,(H2,27,28,31)/t16-,17?,18?,26+/m0/s1
• InChIKey: BGNBTNXIIKXXOY-UVZHGNFQSA-N
• XLogP: 3.49
• TPSA: 107.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?

The IUPAC name of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide (CID 170128035) is N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide.

What is the SMILES notation for N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?

The canonical SMILES for N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide is CCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)C2)[C@@H](C)C1.

What is the InChIKey of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?

The InChIKey is BGNBTNXIIKXXOY-UVZHGNFQSA-N. The full InChI is InChI=1S/C26H34N4O4S2/c1-3-19-12-21-24(35-19)6-9-34-26(21)7-8-30(16(2)14-26)15-17-10-18(11-17)29-36(32,33)20-4-5-22-23(13-20)28-25(31)27-22/h4-5,12-13,16-18,29H,3,6-11,14-15H2,1-2H3,(H2,27,28,31)/t16-,17?,18?,26+/m0/s1.

What are the key properties of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?

N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide has a molecular weight of 530.72 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 170128035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).