tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium

C32H36Cl2N4O5S2 — CID 175969384

IUPACtert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium
SMILESCCOC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1N1CCC2(CC1)Cc1cccc(S(C)(=O)=O)c1C2=N[S+]([O-])C(C)(C)C
InChIInChI=1S/C32H36Cl2N4O5S2/c1-7-43-30(39)27-29(35-19(2)26(36-27)21-11-9-12-22(33)25(21)34)38-16-14-32(15-17-38)18-20-10-8-13-23(45(6,41)42)24(20)28(32)37-44(40)31(3,4)5/h8-13H,7,14-18H2,1-6H3
InChIKeyWJRVGHNREJIOTJ-UHFFFAOYSA-N
MW691.70 g/mol
LogP6.43
Rot. Bonds6

About tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium

tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium (PubChem CID 175969384) has the molecular formula C32H36Cl2N4O5S2 and a molecular weight of 691.70 g/mol. Its IUPAC name is tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium
PubChem CID175969384
Molecular FormulaC32H36Cl2N4O5S2
Molecular Weight691.70 g/mol
Exact Mass690.15
IUPAC Nametert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium
SMILESCCOC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1N1CCC2(CC1)Cc1cccc(S(C)(=O)=O)c1C2=N[S+]([O-])C(C)(C)C
InChIInChI=1S/C32H36Cl2N4O5S2/c1-7-43-30(39)27-29(35-19(2)26(36-27)21-11-9-12-22(33)25(21)34)38-16-14-32(15-17-38)18-20-10-8-13-23(45(6,41)42)24(20)28(32)37-44(40)31(3,4)5/h8-13H,7,14-18H2,1-6H3
InChIKeyWJRVGHNREJIOTJ-UHFFFAOYSA-N
XLogP6.43
TPSA124.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carboxamide
CID 155401025
ethyl 6-(3-chloro-2-methoxy-4-pyridinyl)-3-(4,4-dimethylpiperidin-1-yl)-5-methylpyrazine-2-carboxylate
CID 163576504
ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate
CID 166989304
6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid
CID 166963294
[6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
CID 152847395
6-(2,3-dichlorophenyl)-5-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
CID 138735000
[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 139309803
4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol
CID 139309361
tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-[methoxy(methyl)carbamoyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
CID 134183164
6-(2,3-dichlorophenyl)-3-ethyl-5-methylpyrazine-2-carboxylic acid
CID 175462958
[3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
CID 166048360
(R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide
CID 155612803

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium (CID 175969384) is tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium is CCOC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1N1CCC2(CC1)Cc1cccc(S(C)(=O)=O)c1C2=N[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium?
The InChIKey is WJRVGHNREJIOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O5S2/c1-7-43-30(39)27-29(35-19(2)26(36-27)21-11-9-12-22(33)25(21)34)38-16-14-32(15-17-38)18-20-10-8-13-23(45(6,41)42)24(20)28(32)37-44(40)31(3,4)5/h8-13H,7,14-18H2,1-6H3.
What are the key properties of tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium?
tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium has a molecular weight of 691.70 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium is sourced from PubChem (CID 175969384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).