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

C19H18F2N4O2S — CID 9237813

IUPAC2,5-difluoro-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)c1cc(F)ccc1F
InChIInChI=1S/C19H18F2N4O2S/c20-14-8-9-16(21)17(12-14)28(26,27)24-15-6-4-5-13(11-15)19-23-22-18-7-2-1-3-10-25(18)19/h4-6,8-9,11-12,24H,1-3,7,10H2
InChIKeyHIRIBAZJWWTHJL-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.75
Rot. Bonds4

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

2,5-difluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (PubChem CID 9237813) has the molecular formula C19H18F2N4O2S and a molecular weight of 404.44 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
PubChem CID9237813
Molecular FormulaC19H18F2N4O2S
Molecular Weight404.44 g/mol
Exact Mass404.11
IUPAC Name2,5-difluoro-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)c1cc(F)ccc1F
InChIInChI=1S/C19H18F2N4O2S/c20-14-8-9-16(21)17(12-14)28(26,27)24-15-6-4-5-13(11-15)19-23-22-18-7-2-1-3-10-25(18)19/h4-6,8-9,11-12,24H,1-3,7,10H2
InChIKeyHIRIBAZJWWTHJL-UHFFFAOYSA-N
XLogP3.75
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (CID 9237813) is 2,5-difluoro-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 2,5-difluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-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)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is HIRIBAZJWWTHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O2S/c20-14-8-9-16(21)17(12-14)28(26,27)24-15-6-4-5-13(11-15)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 2,5-difluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
2,5-difluoro-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 404.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-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 9237813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).