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

C24H26FN5O4S — CID 24636889

IUPAC2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C24H26FN5O4S/c25-21-10-9-19(35(32,33)29-12-14-34-15-13-29)16-20(21)24(31)26-18-7-5-17(6-8-18)23-28-27-22-4-2-1-3-11-30(22)23/h5-10,16H,1-4,11-15H2,(H,26,31)
InChIKeyWEAAWIRZNMTDSP-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.08
Rot. Bonds5

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

2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 24636889) has the molecular formula C24H26FN5O4S and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID24636889
Molecular FormulaC24H26FN5O4S
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC Name2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C24H26FN5O4S/c25-21-10-9-19(35(32,33)29-12-14-34-15-13-29)16-20(21)24(31)26-18-7-5-17(6-8-18)23-28-27-22-4-2-1-3-11-30(22)23/h5-10,16H,1-4,11-15H2,(H,26,31)
InChIKeyWEAAWIRZNMTDSP-UHFFFAOYSA-N
XLogP3.08
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-(azepan-1-ylsulfonyl)-N-(4-chlorophenyl)-2-fluorobenzamide
CID 4085587
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 55480057
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine
CID 4152869
N-(4-butylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 8833039
5-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 37179197
2-fluoro-N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 55826797
2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 55489616
N-(3-chloro-2-fluorophenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 26309220
5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 46529904
1-(benzenesulfonyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-4-carboxamide
CID 4822170
3,5-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8502914
N-(4-fluorophenyl)-2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzamide
CID 2640923

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 24636889) is 2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F.
What is the InChIKey of 2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is WEAAWIRZNMTDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4S/c25-21-10-9-19(35(32,33)29-12-14-34-15-13-29)16-20(21)24(31)26-18-7-5-17(6-8-18)23-28-27-22-4-2-1-3-11-30(22)23/h5-10,16H,1-4,11-15H2,(H,26,31).
What are the key properties of 2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 499.57 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 24636889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).