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

C15H19FN4O3S — CID 91922580

IUPAC5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NC1CCc2nnc(C)n2CC1
InChIInChI=1S/C15H19FN4O3S/c1-10-17-18-15-6-4-12(7-8-20(10)15)19-24(21,22)14-9-11(16)3-5-13(14)23-2/h3,5,9,12,19H,4,6-8H2,1-2H3
InChIKeyKFFKGZCUGKKPCP-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.42
Rot. Bonds4

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

5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide (PubChem CID 91922580) has the molecular formula C15H19FN4O3S and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide
PubChem CID91922580
Molecular FormulaC15H19FN4O3S
Molecular Weight354.41 g/mol
Exact Mass354.12
IUPAC Name5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NC1CCc2nnc(C)n2CC1
InChIInChI=1S/C15H19FN4O3S/c1-10-17-18-15-6-4-12(7-8-20(10)15)19-24(21,22)14-9-11(16)3-5-13(14)23-2/h3,5,9,12,19H,4,6-8H2,1-2H3
InChIKeyKFFKGZCUGKKPCP-UHFFFAOYSA-N
XLogP1.42
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide
CID 91910841
2-methoxy-N-[(6R)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzenesulfonamide
CID 97344920
N-(1-cyclopropylpiperidin-4-yl)-2,5-dimethoxybenzenesulfonamide
CID 18141546
5-fluoro-2-methoxy-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 7343981
5-tert-butyl-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 110757527
2-methoxy-N-(1-methylpiperidin-4-yl)-5-propan-2-ylbenzenesulfonamide
CID 99967091
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 95196113
N-(1-cyclopentylpiperidin-4-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 110752098
ethyl 4-[(2,5-dimethoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 32944673
3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218
5-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methylbenzenesulfonamide
CID 86966758
N-(1-benzylpiperidin-4-yl)-2-methoxybenzenesulfonamide
CID 51169998

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide (CID 91922580) is 5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)NC1CCc2nnc(C)n2CC1.
What is the InChIKey of 5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide?
The InChIKey is KFFKGZCUGKKPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O3S/c1-10-17-18-15-6-4-12(7-8-20(10)15)19-24(21,22)14-9-11(16)3-5-13(14)23-2/h3,5,9,12,19H,4,6-8H2,1-2H3.
What are the key properties of 5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide?
5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide has a molecular weight of 354.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 91922580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).