ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

C24H34BrF2NO4S — CID 73331914

About ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 73331914) has the molecular formula C24H34BrF2NO4S and a molecular weight of 550.51 g/mol. Its IUPAC name is ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
• PubChem CID: 73331914
• Molecular Formula: C24H34BrF2NO4S
• Molecular Weight: 550.51 g/mol
• Exact Mass: 549.14
• IUPAC Name: ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
• SMILES: CCOC(=O)[C@]1(NS(=O)C(C)(C)C)c2cc(Br)ccc2CC12C[C@@H](C)C(OC(F)F)[C@@H](C)C2
• InChI: InChI=1S/C24H34BrF2NO4S/c1-7-31-20(29)24(28-33(30)22(4,5)6)18-10-17(25)9-8-16(18)13-23(24)11-14(2)19(15(3)12-23)32-21(26)27/h8-10,14-15,19,21,28H,7,11-13H2,1-6H3/t14-,15+,19?,23?,24-,33?/m1/s1
• InChIKey: RLOLYFBKGIHYAQ-XBFNFZDPSA-N
• XLogP: 5.48
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?

The IUPAC name of ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 73331914) is ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

What is the SMILES notation for ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?

The canonical SMILES for ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@]1(NS(=O)C(C)(C)C)c2cc(Br)ccc2CC12C[C@@H](C)C(OC(F)F)[C@@H](C)C2.

What is the InChIKey of ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?

The InChIKey is RLOLYFBKGIHYAQ-XBFNFZDPSA-N. The full InChI is InChI=1S/C24H34BrF2NO4S/c1-7-31-20(29)24(28-33(30)22(4,5)6)18-10-17(25)9-8-16(18)13-23(24)11-14(2)19(15(3)12-23)32-21(26)27/h8-10,14-15,19,21,28H,7,11-13H2,1-6H3/t14-,15+,19?,23?,24-,33?/m1/s1.

What are the key properties of ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?

ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 550.51 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,3'R,5'S)-6-bromo-1-(tert-butylsulfinylamino)-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 73331914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).