N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide

C32H40N2O4S — CID 10007685

About N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide

N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide (PubChem CID 10007685) has the molecular formula C32H40N2O4S and a molecular weight of 548.75 g/mol. Its IUPAC name is N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
• PubChem CID: 10007685
• Molecular Formula: C32H40N2O4S
• Molecular Weight: 548.75 g/mol
• Exact Mass: 548.27
• IUPAC Name: N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
• SMILES: CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)c1ccccc1)C2
• InChI: InChI=1S/C32H40N2O4S/c1-29(2)26-13-15-31(29,32(36,22-26)16-19-33-28(35)25-9-4-3-5-10-25)23-39(37,38)34-20-17-30(18-21-34)14-12-24-8-6-7-11-27(24)30/h3-12,14,26,36H,13,15-23H2,1-2H3,(H,33,35)/t26-,31+,32-/m1/s1
• InChIKey: QFWZTWHBJJQSER-WHODAWOQSA-N
• XLogP: 4.75
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.75
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide?

The IUPAC name of N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide (CID 10007685) is N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide.

What is the SMILES notation for N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide?

The canonical SMILES for N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)c1ccccc1)C2.

What is the InChIKey of N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide?

The InChIKey is QFWZTWHBJJQSER-WHODAWOQSA-N. The full InChI is InChI=1S/C32H40N2O4S/c1-29(2)26-13-15-31(29,32(36,22-26)16-19-33-28(35)25-9-4-3-5-10-25)23-39(37,38)34-20-17-30(18-21-34)14-12-24-8-6-7-11-27(24)30/h3-12,14,26,36H,13,15-23H2,1-2H3,(H,33,35)/t26-,31+,32-/m1/s1.

What are the key properties of N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide?

N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide has a molecular weight of 548.75 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide is sourced from PubChem (CID 10007685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).