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

C25H34F2N2O4S — CID 123582882

IUPACethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)C1(NS(=O)C(C)(C)C)c2cc(C#N)ccc2CC12CC(C)C(OC(F)F)C(C)C2
InChIInChI=1S/C25H34F2N2O4S/c1-7-32-21(30)25(29-34(31)23(4,5)6)19-10-17(14-28)8-9-18(19)13-24(25)11-15(2)20(16(3)12-24)33-22(26)27/h8-10,15-16,20,22,29H,7,11-13H2,1-6H3
InChIKeyXNPQUTPZQTXFRN-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.58
Rot. Bonds6

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

ethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 123582882) has the molecular formula C25H34F2N2O4S and a molecular weight of 496.62 g/mol. Its IUPAC name is ethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID123582882
Molecular FormulaC25H34F2N2O4S
Molecular Weight496.62 g/mol
Exact Mass496.22
IUPAC Nameethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)C1(NS(=O)C(C)(C)C)c2cc(C#N)ccc2CC12CC(C)C(OC(F)F)C(C)C2
InChIInChI=1S/C25H34F2N2O4S/c1-7-32-21(30)25(29-34(31)23(4,5)6)19-10-17(14-28)8-9-18(19)13-24(25)11-15(2)20(16(3)12-24)33-22(26)27/h8-10,15-16,20,22,29H,7,11-13H2,1-6H3
InChIKeyXNPQUTPZQTXFRN-UHFFFAOYSA-N
XLogP4.58
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 73331915
ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 73331916
ethyl (1R,3'R,5'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 89981932
ethyl (1R,3'S,5'R)-1-[[(S)-tert-butylsulfinyl]amino]-4'-(difluoromethoxy)-6-isocyano-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 123861534
tert-butyl-[[(2'S,3'S,4'R,8S)-4-cyano-3'-(difluoromethoxy)-7-ethoxycarbonyl-2',4'-dimethylspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,1'-cyclopentane]-7-yl]amino]-oxidosulfanium
CID 173532315
ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71727825
ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71727826
ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71727950
ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71728084
ethyl (1R,3'R,5'S)-6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71728085
ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 73332231

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 123582882) is ethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)C1(NS(=O)C(C)(C)C)c2cc(C#N)ccc2CC12CC(C)C(OC(F)F)C(C)C2.
What is the InChIKey of ethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is XNPQUTPZQTXFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N2O4S/c1-7-32-21(30)25(29-34(31)23(4,5)6)19-10-17(14-28)8-9-18(19)13-24(25)11-15(2)20(16(3)12-24)33-22(26)27/h8-10,15-16,20,22,29H,7,11-13H2,1-6H3.
What are the key properties of ethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 496.62 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 123582882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).