3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide

C19H18BrFN4O2S — CID 24651084

IUPAC3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1cccc(Br)c1
InChIInChI=1S/C19H18BrFN4O2S/c20-13-5-4-6-15(11-13)28(26,27)24-14-8-9-17(21)16(12-14)19-23-22-18-7-2-1-3-10-25(18)19/h4-6,8-9,11-12,24H,1-3,7,10H2
InChIKeyHGQINOCZXVPJGN-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.37
Rot. Bonds4

About 3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide

3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (PubChem CID 24651084) has the molecular formula C19H18BrFN4O2S and a molecular weight of 465.35 g/mol. Its IUPAC name is 3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
PubChem CID24651084
Molecular FormulaC19H18BrFN4O2S
Molecular Weight465.35 g/mol
Exact Mass464.03
IUPAC Name3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1cccc(Br)c1
InChIInChI=1S/C19H18BrFN4O2S/c20-13-5-4-6-15(11-13)28(26,27)24-14-8-9-17(21)16(12-14)19-23-22-18-7-2-1-3-10-25(18)19/h4-6,8-9,11-12,24H,1-3,7,10H2
InChIKeyHGQINOCZXVPJGN-UHFFFAOYSA-N
XLogP4.37
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (CID 24651084) is 3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is HGQINOCZXVPJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O2S/c20-13-5-4-6-15(11-13)28(26,27)24-14-8-9-17(21)16(12-14)19-23-22-18-7-2-1-3-10-25(18)19/h4-6,8-9,11-12,24H,1-3,7,10H2.
What are the key properties of 3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 465.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24651084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).