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

C15H11BrF2N6O2S2 — CID 169045057

IUPAC7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide
SMILES[C-]#[N+]C1(NS(=O)(=O)c2cc(Br)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1
InChIInChI=1S/C15H11BrF2N6O2S2/c1-19-15(3-4-15)23-28(25,26)7-5-8-10(13-20-21-14(27-13)12(17)18)22-24(2)11(8)9(16)6-7/h5-6,12,23H,3-4H2,2H3
InChIKeyZIUSCXDXIJGGAB-UHFFFAOYSA-N
MW489.33 g/mol
LogP3.48
Rot. Bonds5

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

7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide (PubChem CID 169045057) has the molecular formula C15H11BrF2N6O2S2 and a molecular weight of 489.33 g/mol. Its IUPAC name is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide.

Molecular Properties

Compound Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide
PubChem CID169045057
Molecular FormulaC15H11BrF2N6O2S2
Molecular Weight489.33 g/mol
Exact Mass487.95
IUPAC Name7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide
SMILES[C-]#[N+]C1(NS(=O)(=O)c2cc(Br)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1
InChIInChI=1S/C15H11BrF2N6O2S2/c1-19-15(3-4-15)23-28(25,26)7-5-8-10(13-20-21-14(27-13)12(17)18)22-24(2)11(8)9(16)6-7/h5-6,12,23H,3-4H2,2H3
InChIKeyZIUSCXDXIJGGAB-UHFFFAOYSA-N
XLogP3.48
TPSA94.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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)-1-methylindazole-5-sulfonamide?
The IUPAC name of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide (CID 169045057) is 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide.
What is the SMILES notation for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide?
The canonical SMILES for 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide is [C-]#[N+]C1(NS(=O)(=O)c2cc(Br)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1.
What is the InChIKey of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide?
The InChIKey is ZIUSCXDXIJGGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N6O2S2/c1-19-15(3-4-15)23-28(25,26)7-5-8-10(13-20-21-14(27-13)12(17)18)22-24(2)11(8)9(16)6-7/h5-6,12,23H,3-4H2,2H3.
What are the key properties of 7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide?
7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide has a molecular weight of 489.33 g/mol, XLogP of 3.48, 5 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)-1-methylindazole-5-sulfonamide is sourced from PubChem (CID 169045057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).