4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide

C22H28FN3O4S — CID 130246096

IUPAC4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
SMILESCOc1nc2c(cc1NS(=O)(=O)c1ccc(C3CC(F)CCO3)cc1)CCN(C)CC2
InChIInChI=1S/C22H28FN3O4S/c1-26-10-7-16-13-20(22(29-2)24-19(16)8-11-26)25-31(27,28)18-5-3-15(4-6-18)21-14-17(23)9-12-30-21/h3-6,13,17,21,25H,7-12,14H2,1-2H3
InChIKeyVDMJOKIGTASRRG-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.11
Rot. Bonds5

About 4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide

4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide (PubChem CID 130246096) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
PubChem CID130246096
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
SMILESCOc1nc2c(cc1NS(=O)(=O)c1ccc(C3CC(F)CCO3)cc1)CCN(C)CC2
InChIInChI=1S/C22H28FN3O4S/c1-26-10-7-16-13-20(22(29-2)24-19(16)8-11-26)25-31(27,28)18-5-3-15(4-6-18)21-14-17(23)9-12-30-21/h3-6,13,17,21,25H,7-12,14H2,1-2H3
InChIKeyVDMJOKIGTASRRG-UHFFFAOYSA-N
XLogP3.11
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide with MolForge

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Related Compounds

6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide
CID 130246681
4-[(1R)-1-methoxyethyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130228777
6-cyclobutyloxy-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide
CID 130246088
4-(difluoromethoxy)-N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130246402
bis(phosphanyl)phosphane;2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine;N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-methylbenzenesulfonamide;4-methylbenzenesulfonyl chloride;pyridine
CID 158787129
N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
CID 130246682
4-[(4S)-2,2-dimethyloxan-4-yl]-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide
CID 130229353
4-(1-fluoro-4-methoxycyclohexyl)-N-(2-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepin-3-yl)benzenesulfonamide
CID 130229990
N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide
CID 130246278
4-ethoxy-N-(7-ethyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide
CID 130246316
2-methoxy-7-methyl-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine
CID 130228970
4-[(4-fluorophenyl)methylamino]-N-(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)benzenesulfonamide;hydrochloride
CID 10346073

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide?
The IUPAC name of 4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide (CID 130246096) is 4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide is COc1nc2c(cc1NS(=O)(=O)c1ccc(C3CC(F)CCO3)cc1)CCN(C)CC2.
What is the InChIKey of 4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide?
The InChIKey is VDMJOKIGTASRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-26-10-7-16-13-20(22(29-2)24-19(16)8-11-26)25-31(27,28)18-5-3-15(4-6-18)21-14-17(23)9-12-30-21/h3-6,13,17,21,25H,7-12,14H2,1-2H3.
What are the key properties of 4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide?
4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide has a molecular weight of 449.55 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorooxan-2-yl)-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)benzenesulfonamide is sourced from PubChem (CID 130246096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).