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

C15H9ClF4N6O2S2 — CID 169045162

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

7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide (PubChem CID 169045162) has the molecular formula C15H9ClF4N6O2S2 and a molecular weight of 480.86 g/mol. Its IUPAC name is 7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide.

Molecular Properties

• Compound Name: 7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide
• PubChem CID: 169045162
• Molecular Formula: C15H9ClF4N6O2S2
• Molecular Weight: 480.86 g/mol
• Exact Mass: 479.99
• IUPAC Name: 7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide
• SMILES: [C-]#[N+]C1(NS(=O)(=O)c2cc(Cl)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C(F)F)CC1
• InChI: InChI=1S/C15H9ClF4N6O2S2/c1-21-15(2-3-15)25-30(27,28)6-4-7-9(12-22-23-13(29-12)11(17)18)24-26(14(19)20)10(7)8(16)5-6/h4-5,11,14,25H,2-3H2
• InChIKey: FURJEKPNLCYIJX-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 94.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.86
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide?

The IUPAC name of 7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide (CID 169045162) is 7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide.

What is the SMILES notation for 7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide?

The canonical SMILES for 7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide is [C-]#[N+]C1(NS(=O)(=O)c2cc(Cl)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C(F)F)CC1.

What is the InChIKey of 7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide?

The InChIKey is FURJEKPNLCYIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N6O2S2/c1-21-15(2-3-15)25-30(27,28)6-4-7-9(12-22-23-13(29-12)11(17)18)24-26(14(19)20)10(7)8(16)5-6/h4-5,11,14,25H,2-3H2.

What are the key properties of 7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide?

7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide has a molecular weight of 480.86 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-(difluoromethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)indazole-5-sulfonamide is sourced from PubChem (CID 169045162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).