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

C24H28FN5O3S — CID 30603450

IUPAC3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)c1
InChIInChI=1S/C24H28FN5O3S/c1-3-29(4-2)34(32,33)19-10-8-9-17(15-19)24(31)26-18-12-13-21(25)20(16-18)23-28-27-22-11-6-5-7-14-30(22)23/h8-10,12-13,15-16H,3-7,11,14H2,1-2H3,(H,26,31)
InChIKeyFVMWCWXMRDSXCS-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.09
Rot. Bonds7

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

3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 30603450) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID30603450
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)c1
InChIInChI=1S/C24H28FN5O3S/c1-3-29(4-2)34(32,33)19-10-8-9-17(15-19)24(31)26-18-12-13-21(25)20(16-18)23-28-27-22-11-6-5-7-14-30(22)23/h8-10,12-13,15-16H,3-7,11,14H2,1-2H3,(H,26,31)
InChIKeyFVMWCWXMRDSXCS-UHFFFAOYSA-N
XLogP4.09
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide;dihydrochloride
CID 119841901
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 37179003
N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide
CID 25486525
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
CID 37179991
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
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 37179703
3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide
CID 30603699
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 37179370
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
4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide
CID 30603703
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 36819911
1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 37180456

Frequently Asked Questions

What is the IUPAC name of 3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 30603450) is 3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)c1.
What is the InChIKey of 3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is FVMWCWXMRDSXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-3-29(4-2)34(32,33)19-10-8-9-17(15-19)24(31)26-18-12-13-21(25)20(16-18)23-28-27-22-11-6-5-7-14-30(22)23/h8-10,12-13,15-16H,3-7,11,14H2,1-2H3,(H,26,31).
What are the key properties of 3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 485.59 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 30603450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).