1-benzyl-5-bromo-N-butylindazole-3-sulfonamide

C18H20BrN3O2S — CID 129317466

IUPAC1-benzyl-5-bromo-N-butylindazole-3-sulfonamide
SMILESCCCCNS(=O)(=O)c1nn(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C18H20BrN3O2S/c1-2-3-11-20-25(23,24)18-16-12-15(19)9-10-17(16)22(21-18)13-14-7-5-4-6-8-14/h4-10,12,20H,2-3,11,13H2,1H3
InChIKeyABBKUBGIIDQSAF-UHFFFAOYSA-N
MW422.35 g/mol
LogP3.93
Rot. Bonds7

About 1-benzyl-5-bromo-N-butylindazole-3-sulfonamide

1-benzyl-5-bromo-N-butylindazole-3-sulfonamide (PubChem CID 129317466) has the molecular formula C18H20BrN3O2S and a molecular weight of 422.35 g/mol. Its IUPAC name is 1-benzyl-5-bromo-N-butylindazole-3-sulfonamide.

Molecular Properties

Compound Name1-benzyl-5-bromo-N-butylindazole-3-sulfonamide
PubChem CID129317466
Molecular FormulaC18H20BrN3O2S
Molecular Weight422.35 g/mol
Exact Mass421.05
IUPAC Name1-benzyl-5-bromo-N-butylindazole-3-sulfonamide
SMILESCCCCNS(=O)(=O)c1nn(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C18H20BrN3O2S/c1-2-3-11-20-25(23,24)18-16-12-15(19)9-10-17(16)22(21-18)13-14-7-5-4-6-8-14/h4-10,12,20H,2-3,11,13H2,1H3
InChIKeyABBKUBGIIDQSAF-UHFFFAOYSA-N
XLogP3.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-N-butylindazole-3-sulfonamide?
The IUPAC name of 1-benzyl-5-bromo-N-butylindazole-3-sulfonamide (CID 129317466) is 1-benzyl-5-bromo-N-butylindazole-3-sulfonamide.
What is the SMILES notation for 1-benzyl-5-bromo-N-butylindazole-3-sulfonamide?
The canonical SMILES for 1-benzyl-5-bromo-N-butylindazole-3-sulfonamide is CCCCNS(=O)(=O)c1nn(Cc2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 1-benzyl-5-bromo-N-butylindazole-3-sulfonamide?
The InChIKey is ABBKUBGIIDQSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2S/c1-2-3-11-20-25(23,24)18-16-12-15(19)9-10-17(16)22(21-18)13-14-7-5-4-6-8-14/h4-10,12,20H,2-3,11,13H2,1H3.
What are the key properties of 1-benzyl-5-bromo-N-butylindazole-3-sulfonamide?
1-benzyl-5-bromo-N-butylindazole-3-sulfonamide has a molecular weight of 422.35 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-N-butylindazole-3-sulfonamide is sourced from PubChem (CID 129317466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).