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

C21H21FN4O4S — CID 24651047

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21FN4O4S/c22-17-7-5-14(12-16(17)21-24-23-20-4-2-1-3-9-26(20)21)25-31(27,28)15-6-8-18-19(13-15)30-11-10-29-18/h5-8,12-13,25H,1-4,9-11H2
InChIKeyUJOGOAIYVOOQOI-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.38
Rot. Bonds4

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

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 24651047) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID24651047
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21FN4O4S/c22-17-7-5-14(12-16(17)21-24-23-20-4-2-1-3-9-26(20)21)25-31(27,28)15-6-8-18-19(13-15)30-11-10-29-18/h5-8,12-13,25H,1-4,9-11H2
InChIKeyUJOGOAIYVOOQOI-UHFFFAOYSA-N
XLogP3.38
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 24651047) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is UJOGOAIYVOOQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c22-17-7-5-14(12-16(17)21-24-23-20-4-2-1-3-9-26(20)21)25-31(27,28)15-6-8-18-19(13-15)30-11-10-29-18/h5-8,12-13,25H,1-4,9-11H2.
What are the key properties of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 444.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 24651047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).