7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide

C20H23BrF2N6O3S2Si — CID 169044920

IUPAC7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide
SMILES[C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3n[nH]c(-c4nnc(C(F)F)s4)c3c2)CC1
InChIInChI=1S/C20H23BrF2N6O3S2Si/c1-24-20(5-6-20)29(11-32-7-8-35(2,3)4)34(30,31)12-9-13-15(14(21)10-12)25-26-16(13)18-27-28-19(33-18)17(22)23/h9-10,17H,5-8,11H2,2-4H3,(H,25,26)
InChIKeyWLIUFHTYKCQUJO-UHFFFAOYSA-N
MW605.56 g/mol
LogP5.49
Rot. Bonds10

About 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide

7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide (PubChem CID 169044920) has the molecular formula C20H23BrF2N6O3S2Si and a molecular weight of 605.56 g/mol. Its IUPAC name is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide
PubChem CID169044920
Molecular FormulaC20H23BrF2N6O3S2Si
Molecular Weight605.56 g/mol
Exact Mass604.02
IUPAC Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide
SMILES[C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3n[nH]c(-c4nnc(C(F)F)s4)c3c2)CC1
InChIInChI=1S/C20H23BrF2N6O3S2Si/c1-24-20(5-6-20)29(11-32-7-8-35(2,3)4)34(30,31)12-9-13-15(14(21)10-12)25-26-16(13)18-27-28-19(33-18)17(22)23/h9-10,17H,5-8,11H2,2-4H3,(H,25,26)
InChIKeyWLIUFHTYKCQUJO-UHFFFAOYSA-N
XLogP5.49
TPSA105.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide?
The IUPAC name of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide (CID 169044920) is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide.
What is the SMILES notation for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide?
The canonical SMILES for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide is [C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3n[nH]c(-c4nnc(C(F)F)s4)c3c2)CC1.
What is the InChIKey of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide?
The InChIKey is WLIUFHTYKCQUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF2N6O3S2Si/c1-24-20(5-6-20)29(11-32-7-8-35(2,3)4)34(30,31)12-9-13-15(14(21)10-12)25-26-16(13)18-27-28-19(33-18)17(22)23/h9-10,17H,5-8,11H2,2-4H3,(H,25,26).
What are the key properties of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide?
7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide has a molecular weight of 605.56 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)-2H-indazole-5-sulfonamide is sourced from PubChem (CID 169044920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).