ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

C26H33N3O4SSi — CID 59152981

IUPACethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1ccc(-c2cccc([Si](C)(C)C)c2)cc1
InChIInChI=1S/C26H33N3O4SSi/c1-5-33-26(30)18-29-25-11-7-10-24(23(25)17-27-29)28-34(31,32)21-14-12-19(13-15-21)20-8-6-9-22(16-20)35(2,3)4/h6,8-9,12-17,24,28H,5,7,10-11,18H2,1-4H3/t24-/m1/s1
InChIKeyRURMZBZITCCLAF-XMMPIXPASA-N
MW511.72 g/mol
LogP4.01
Rot. Bonds8

About ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 59152981) has the molecular formula C26H33N3O4SSi and a molecular weight of 511.72 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID59152981
Molecular FormulaC26H33N3O4SSi
Molecular Weight511.72 g/mol
Exact Mass511.20
IUPAC Nameethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1ccc(-c2cccc([Si](C)(C)C)c2)cc1
InChIInChI=1S/C26H33N3O4SSi/c1-5-33-26(30)18-29-25-11-7-10-24(23(25)17-27-29)28-34(31,32)21-14-12-19(13-15-21)20-8-6-9-22(16-20)35(2,3)4/h6,8-9,12-17,24,28H,5,7,10-11,18H2,1-4H3/t24-/m1/s1
InChIKeyRURMZBZITCCLAF-XMMPIXPASA-N
XLogP4.01
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.72
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152980
ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 87693683
ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153016
ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 44611372
CID 89105285
CID 89105285
ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 70924413
2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
CID 150790381
ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152921
1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole
CID 90998054
ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 44611647
N,N-diethyl-4-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)sulfamoyl]benzamide
CID 47954940
4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole
CID 90973946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 59152981) is ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1ccc(-c2cccc([Si](C)(C)C)c2)cc1.
What is the InChIKey of ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is RURMZBZITCCLAF-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33N3O4SSi/c1-5-33-26(30)18-29-25-11-7-10-24(23(25)17-27-29)28-34(31,32)21-14-12-19(13-15-21)20-8-6-9-22(16-20)35(2,3)4/h6,8-9,12-17,24,28H,5,7,10-11,18H2,1-4H3/t24-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 511.72 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 59152981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).