N-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide

C24H32ClN3O4SSi — CID 140624958

IUPACN-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide
SMILESCCC(C=O)(c1ccc(Cl)cc1)n1ncc2c(C(NS(C)(=O)=O)OCC[Si](C)(C)C)cccc21
InChIInChI=1S/C24H32ClN3O4SSi/c1-6-24(17-29,18-10-12-19(25)13-11-18)28-22-9-7-8-20(21(22)16-26-28)23(27-33(2,30)31)32-14-15-34(3,4)5/h7-13,16-17,23,27H,6,14-15H2,1-5H3
InChIKeyAIYZRVWYKIKSQX-UHFFFAOYSA-N
MW522.14 g/mol
LogP4.94
Rot. Bonds11

About N-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide

N-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide (PubChem CID 140624958) has the molecular formula C24H32ClN3O4SSi and a molecular weight of 522.14 g/mol. Its IUPAC name is N-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide
PubChem CID140624958
Molecular FormulaC24H32ClN3O4SSi
Molecular Weight522.14 g/mol
Exact Mass521.16
IUPAC NameN-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide
SMILESCCC(C=O)(c1ccc(Cl)cc1)n1ncc2c(C(NS(C)(=O)=O)OCC[Si](C)(C)C)cccc21
InChIInChI=1S/C24H32ClN3O4SSi/c1-6-24(17-29,18-10-12-19(25)13-11-18)28-22-9-7-8-20(21(22)16-26-28)23(27-33(2,30)31)32-14-15-34(3,4)5/h7-13,16-17,23,27H,6,14-15H2,1-5H3
InChIKeyAIYZRVWYKIKSQX-UHFFFAOYSA-N
XLogP4.94
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.14
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-chlorophenyl)-2-(4-(N-((2-(trimethylsilyl)ethoxy)methyl)methylsulfonamido)-1H-indazol-1-yl)butanoate
CID 70565947
N-(1-(2-(4-chlorophenyl)-1-oxobutan-2-yl)-1H-indazol-4-yl)-N-((2-(trimethylsilyl) ethoxy)methyl)methanesulfonamide
CID 86705041
N-[[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide
CID 140624966
N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide
CID 142717330

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide?
The IUPAC name of N-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide (CID 140624958) is N-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide is CCC(C=O)(c1ccc(Cl)cc1)n1ncc2c(C(NS(C)(=O)=O)OCC[Si](C)(C)C)cccc21.
What is the InChIKey of N-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide?
The InChIKey is AIYZRVWYKIKSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4SSi/c1-6-24(17-29,18-10-12-19(25)13-11-18)28-22-9-7-8-20(21(22)16-26-28)23(27-33(2,30)31)32-14-15-34(3,4)5/h7-13,16-17,23,27H,6,14-15H2,1-5H3.
What are the key properties of N-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide?
N-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide has a molecular weight of 522.14 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-chlorophenyl)-1-oxobutan-2-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide is sourced from PubChem (CID 140624958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).