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

C22H27BrF2N6O3S2Si — CID 169044969

IUPAC7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILES[C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3c(c2)c(-c2nnc(C(F)F)s2)nn3CC)CC1
InChIInChI=1S/C22H27BrF2N6O3S2Si/c1-6-30-18-15(17(29-30)20-27-28-21(35-20)19(24)25)11-14(12-16(18)23)36(32,33)31(22(26-2)7-8-22)13-34-9-10-37(3,4)5/h11-12,19H,6-10,13H2,1,3-5H3
InChIKeyGNFGCBACZIKWQS-UHFFFAOYSA-N
MW633.62 g/mol
LogP5.99
Rot. Bonds11

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

7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (PubChem CID 169044969) has the molecular formula C22H27BrF2N6O3S2Si and a molecular weight of 633.62 g/mol. Its IUPAC name is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
PubChem CID169044969
Molecular FormulaC22H27BrF2N6O3S2Si
Molecular Weight633.62 g/mol
Exact Mass632.05
IUPAC Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
SMILES[C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3c(c2)c(-c2nnc(C(F)F)s2)nn3CC)CC1
InChIInChI=1S/C22H27BrF2N6O3S2Si/c1-6-30-18-15(17(29-30)20-27-28-21(35-20)19(24)25)11-14(12-16(18)23)36(32,33)31(22(26-2)7-8-22)13-34-9-10-37(3,4)5/h11-12,19H,6-10,13H2,1,3-5H3
InChIKeyGNFGCBACZIKWQS-UHFFFAOYSA-N
XLogP5.99
TPSA94.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.62
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The IUPAC name of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (CID 169044969) is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.
What is the SMILES notation for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The canonical SMILES for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is [C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(Br)c3c(c2)c(-c2nnc(C(F)F)s2)nn3CC)CC1.
What is the InChIKey of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
The InChIKey is GNFGCBACZIKWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrF2N6O3S2Si/c1-6-30-18-15(17(29-30)20-27-28-21(35-20)19(24)25)11-14(12-16(18)23)36(32,33)31(22(26-2)7-8-22)13-34-9-10-37(3,4)5/h11-12,19H,6-10,13H2,1,3-5H3.
What are the key properties of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?
7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide has a molecular weight of 633.62 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-ethyl-N-(1-isocyanocyclopropyl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is sourced from PubChem (CID 169044969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).