(6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone

C18H15BrFN3O3S — CID 90593027

IUPAC(6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
SMILESCn1nc2cc(Br)ccc2c1C(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H15BrFN3O3S/c1-22-17(15-7-2-11(19)8-16(15)21-22)18(24)23-9-14(10-23)27(25,26)13-5-3-12(20)4-6-13/h2-8,14H,9-10H2,1H3
InChIKeyDWGXXUFSYYBDJL-UHFFFAOYSA-N
MW452.31 g/mol
LogP2.77
Rot. Bonds3

About (6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone

(6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone (PubChem CID 90593027) has the molecular formula C18H15BrFN3O3S and a molecular weight of 452.31 g/mol. Its IUPAC name is (6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
PubChem CID90593027
Molecular FormulaC18H15BrFN3O3S
Molecular Weight452.31 g/mol
Exact Mass451.00
IUPAC Name(6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
SMILESCn1nc2cc(Br)ccc2c1C(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H15BrFN3O3S/c1-22-17(15-7-2-11(19)8-16(15)21-22)18(24)23-9-14(10-23)27(25,26)13-5-3-12(20)4-6-13/h2-8,14H,9-10H2,1H3
InChIKeyDWGXXUFSYYBDJL-UHFFFAOYSA-N
XLogP2.77
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone?
The IUPAC name of (6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone (CID 90593027) is (6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone.
What is the SMILES notation for (6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone?
The canonical SMILES for (6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone is Cn1nc2cc(Br)ccc2c1C(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone?
The InChIKey is DWGXXUFSYYBDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O3S/c1-22-17(15-7-2-11(19)8-16(15)21-22)18(24)23-9-14(10-23)27(25,26)13-5-3-12(20)4-6-13/h2-8,14H,9-10H2,1H3.
What are the key properties of (6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone?
(6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone has a molecular weight of 452.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-methylindazol-3-yl)-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone is sourced from PubChem (CID 90593027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).