4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole

C17H13BrN4O2S2 — CID 42568780

IUPAC4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCc2[nH]c3c(Br)cccc3c2C1
InChIInChI=1S/C17H13BrN4O2S2/c18-12-4-1-3-10-11-9-22(8-7-13(11)19-16(10)12)26(23,24)15-6-2-5-14-17(15)21-25-20-14/h1-6,19H,7-9H2
InChIKeyYVFHTXTYNJMNRO-UHFFFAOYSA-N
MW449.36 g/mol
LogP3.68
Rot. Bonds2

About 4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole

4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole (PubChem CID 42568780) has the molecular formula C17H13BrN4O2S2 and a molecular weight of 449.36 g/mol. Its IUPAC name is 4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole
PubChem CID42568780
Molecular FormulaC17H13BrN4O2S2
Molecular Weight449.36 g/mol
Exact Mass447.97
IUPAC Name4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCc2[nH]c3c(Br)cccc3c2C1
InChIInChI=1S/C17H13BrN4O2S2/c18-12-4-1-3-10-11-9-22(8-7-13(11)19-16(10)12)26(23,24)15-6-2-5-14-17(15)21-25-20-14/h1-6,19H,7-9H2
InChIKeyYVFHTXTYNJMNRO-UHFFFAOYSA-N
XLogP3.68
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole (CID 42568780) is 4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCc2[nH]c3c(Br)cccc3c2C1.
What is the InChIKey of 4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole?
The InChIKey is YVFHTXTYNJMNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O2S2/c18-12-4-1-3-10-11-9-22(8-7-13(11)19-16(10)12)26(23,24)15-6-2-5-14-17(15)21-25-20-14/h1-6,19H,7-9H2.
What are the key properties of 4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole?
4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole has a molecular weight of 449.36 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 42568780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).