7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide

C18H25BrN6O4SSi — CID 169044959

IUPAC7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILES[C-]#[N+]C1(NS(=O)(=O)c2cc(Br)c3c(c2)c(C(=O)NN)nn3COCC[Si](C)(C)C)CC1
InChIInChI=1S/C18H25BrN6O4SSi/c1-21-18(5-6-18)24-30(27,28)12-9-13-15(17(26)22-20)23-25(16(13)14(19)10-12)11-29-7-8-31(2,3)4/h9-10,24H,5-8,11,20H2,2-4H3,(H,22,26)
InChIKeyHUDSJXRXBHBLEC-UHFFFAOYSA-N
MW529.49 g/mol
LogP2.40
Rot. Bonds9

About 7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide

7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (PubChem CID 169044959) has the molecular formula C18H25BrN6O4SSi and a molecular weight of 529.49 g/mol. Its IUPAC name is 7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
PubChem CID169044959
Molecular FormulaC18H25BrN6O4SSi
Molecular Weight529.49 g/mol
Exact Mass528.06
IUPAC Name7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILES[C-]#[N+]C1(NS(=O)(=O)c2cc(Br)c3c(c2)c(C(=O)NN)nn3COCC[Si](C)(C)C)CC1
InChIInChI=1S/C18H25BrN6O4SSi/c1-21-18(5-6-18)24-30(27,28)12-9-13-15(17(26)22-20)23-25(16(13)14(19)10-12)11-29-7-8-31(2,3)4/h9-10,24H,5-8,11,20H2,2-4H3,(H,22,26)
InChIKeyHUDSJXRXBHBLEC-UHFFFAOYSA-N
XLogP2.40
TPSA132.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate
CID 176620763
7-bromo-N-(1-cyanocyclopropyl)-3-[[(2,2-difluoroacetyl)amino]carbamoyl]-1-methyl-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
CID 176620711
[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanone
CID 175726978
6-[2,6-difluoro-3-[(6-fluoro-1-oxo-2,3-dihydroinden-4-yl)sulfonylamino]phenyl]-7-fluoro-N-methyl-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide
CID 155711390
2-[(7-bromo-3-iodopyrazolo[4,3-c]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 169114152
methyl 5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 171830742
N-methyl-5-[3-(prop-2-enoylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide
CID 175886392
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 175958107
1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone
CID 156716995
methyl 5-(3-aminophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxylate
CID 162527237
3-bromo-N-[4-[pyrimidin-2-yl(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxamide
CID 154407206
2-[(5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 71562636

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The IUPAC name of 7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (CID 169044959) is 7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.
What is the SMILES notation for 7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The canonical SMILES for 7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is [C-]#[N+]C1(NS(=O)(=O)c2cc(Br)c3c(c2)c(C(=O)NN)nn3COCC[Si](C)(C)C)CC1.
What is the InChIKey of 7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The InChIKey is HUDSJXRXBHBLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN6O4SSi/c1-21-18(5-6-18)24-30(27,28)12-9-13-15(17(26)22-20)23-25(16(13)14(19)10-12)11-29-7-8-31(2,3)4/h9-10,24H,5-8,11,20H2,2-4H3,(H,22,26).
What are the key properties of 7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide has a molecular weight of 529.49 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is sourced from PubChem (CID 169044959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).