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

C19H19FN4O2S — CID 2442536

IUPAC4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O2S/c20-15-7-11-17(12-8-15)27(25,26)23-16-9-5-14(6-10-16)19-22-21-18-4-2-1-3-13-24(18)19/h5-12,23H,1-4,13H2
InChIKeyPAECGJYDRBGJQZ-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.61
Rot. Bonds4

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

4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (PubChem CID 2442536) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
PubChem CID2442536
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O2S/c20-15-7-11-17(12-8-15)27(25,26)23-16-9-5-14(6-10-16)19-22-21-18-4-2-1-3-13-24(18)19/h5-12,23H,1-4,13H2
InChIKeyPAECGJYDRBGJQZ-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 4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (CID 2442536) is 4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is PAECGJYDRBGJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c20-15-7-11-17(12-8-15)27(25,26)23-16-9-5-14(6-10-16)19-22-21-18-4-2-1-3-13-24(18)19/h5-12,23H,1-4,13H2.
What are the key properties of 4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
4-fluoro-N-[4-(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 4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2442536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).