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

C19H19FN4O2S — CID 7938425

IUPAC2-fluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1F
InChIInChI=1S/C19H19FN4O2S/c20-16-9-3-4-10-17(16)27(25,26)23-15-8-6-7-14(13-15)19-22-21-18-11-2-1-5-12-24(18)19/h3-4,6-10,13,23H,1-2,5,11-12H2
InChIKeyAYMXQMXSBCDAIC-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.61
Rot. Bonds4

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

2-fluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (PubChem CID 7938425) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-fluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
PubChem CID7938425
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name2-fluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1F
InChIInChI=1S/C19H19FN4O2S/c20-16-9-3-4-10-17(16)27(25,26)23-15-8-6-7-14(13-15)19-22-21-18-11-2-1-5-12-24(18)19/h3-4,6-10,13,23H,1-2,5,11-12H2
InChIKeyAYMXQMXSBCDAIC-UHFFFAOYSA-N
XLogP3.61
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (CID 7938425) is 2-fluoro-N-[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 2-fluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is AYMXQMXSBCDAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c20-16-9-3-4-10-17(16)27(25,26)23-15-8-6-7-14(13-15)19-22-21-18-11-2-1-5-12-24(18)19/h3-4,6-10,13,23H,1-2,5,11-12H2.
What are the key properties of 2-fluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
2-fluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 386.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 7938425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).