1-benzylsulfonyl-6-bromo-7-methoxyindazole

C15H13BrN2O3S — CID 170334784

IUPAC1-benzylsulfonyl-6-bromo-7-methoxyindazole
SMILESCOc1c(Br)ccc2cnn(S(=O)(=O)Cc3ccccc3)c12
InChIInChI=1S/C15H13BrN2O3S/c1-21-15-13(16)8-7-12-9-17-18(14(12)15)22(19,20)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyXCNHEVHBZNMAAW-UHFFFAOYSA-N
MW381.25 g/mol
LogP3.19
Rot. Bonds4

About 1-benzylsulfonyl-6-bromo-7-methoxyindazole

1-benzylsulfonyl-6-bromo-7-methoxyindazole (PubChem CID 170334784) has the molecular formula C15H13BrN2O3S and a molecular weight of 381.25 g/mol. Its IUPAC name is 1-benzylsulfonyl-6-bromo-7-methoxyindazole.

Molecular Properties

Compound Name1-benzylsulfonyl-6-bromo-7-methoxyindazole
PubChem CID170334784
Molecular FormulaC15H13BrN2O3S
Molecular Weight381.25 g/mol
Exact Mass379.98
IUPAC Name1-benzylsulfonyl-6-bromo-7-methoxyindazole
SMILESCOc1c(Br)ccc2cnn(S(=O)(=O)Cc3ccccc3)c12
InChIInChI=1S/C15H13BrN2O3S/c1-21-15-13(16)8-7-12-9-17-18(14(12)15)22(19,20)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyXCNHEVHBZNMAAW-UHFFFAOYSA-N
XLogP3.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-6-bromo-7-methoxyindazole?
The IUPAC name of 1-benzylsulfonyl-6-bromo-7-methoxyindazole (CID 170334784) is 1-benzylsulfonyl-6-bromo-7-methoxyindazole.
What is the SMILES notation for 1-benzylsulfonyl-6-bromo-7-methoxyindazole?
The canonical SMILES for 1-benzylsulfonyl-6-bromo-7-methoxyindazole is COc1c(Br)ccc2cnn(S(=O)(=O)Cc3ccccc3)c12.
What is the InChIKey of 1-benzylsulfonyl-6-bromo-7-methoxyindazole?
The InChIKey is XCNHEVHBZNMAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3S/c1-21-15-13(16)8-7-12-9-17-18(14(12)15)22(19,20)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 1-benzylsulfonyl-6-bromo-7-methoxyindazole?
1-benzylsulfonyl-6-bromo-7-methoxyindazole has a molecular weight of 381.25 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-6-bromo-7-methoxyindazole is sourced from PubChem (CID 170334784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).