N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide

C32H35F2N3O3S — CID 148680089

About N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide

N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide (PubChem CID 148680089) has the molecular formula C32H35F2N3O3S and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 148680089
• Molecular Formula: C32H35F2N3O3S
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.24
• IUPAC Name: N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide
• SMILES: CC1(C)CN(Cc2ccccc2)CCC1Nc1cc(NS(=O)(=O)c2ccc(F)cc2F)cc2c1CC(=O)C21CCC1
• InChI: InChI=1S/C32H35F2N3O3S/c1-31(2)20-37(19-21-7-4-3-5-8-21)14-11-29(31)35-27-17-23(16-25-24(27)18-30(38)32(25)12-6-13-32)36-41(39,40)28-10-9-22(33)15-26(28)34/h3-5,7-10,15-17,29,35-36H,6,11-14,18-20H2,1-2H3
• InChIKey: NRKQAGUGCQZJIO-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide (CID 148680089) is N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide is CC1(C)CN(Cc2ccccc2)CCC1Nc1cc(NS(=O)(=O)c2ccc(F)cc2F)cc2c1CC(=O)C21CCC1.

What is the InChIKey of N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide?

The InChIKey is NRKQAGUGCQZJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O3S/c1-31(2)20-37(19-21-7-4-3-5-8-21)14-11-29(31)35-27-17-23(16-25-24(27)18-30(38)32(25)12-6-13-32)36-41(39,40)28-10-9-22(33)15-26(28)34/h3-5,7-10,15-17,29,35-36H,6,11-14,18-20H2,1-2H3.

What are the key properties of N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide?

N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide has a molecular weight of 579.71 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(1-benzyl-3,3-dimethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 148680089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).