N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide

C24H26FN3O3S — CID 123352817

IUPACN-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide
SMILESCCc1oc(C)c(-c2ccc(S(=O)(=O)NC3=CC=C(C)Cc4cc(C)nn43)cc2F)c1C
InChIInChI=1S/C24H26FN3O3S/c1-6-22-16(4)24(17(5)31-22)20-9-8-19(13-21(20)25)32(29,30)27-23-10-7-14(2)11-18-12-15(3)26-28(18)23/h7-10,12-13,27H,6,11H2,1-5H3
InChIKeyPGBRYTNDOHYVRE-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.05
Rot. Bonds5

About N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide

N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide (PubChem CID 123352817) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide
PubChem CID123352817
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC NameN-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide
SMILESCCc1oc(C)c(-c2ccc(S(=O)(=O)NC3=CC=C(C)Cc4cc(C)nn43)cc2F)c1C
InChIInChI=1S/C24H26FN3O3S/c1-6-22-16(4)24(17(5)31-22)20-9-8-19(13-21(20)25)32(29,30)27-23-10-7-14(2)11-18-12-15(3)26-28(18)23/h7-10,12-13,27H,6,11H2,1-5H3
InChIKeyPGBRYTNDOHYVRE-UHFFFAOYSA-N
XLogP5.05
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide with MolForge

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Related Compounds

N-(3-cyclopentyl-1-phenylpyrazol-5-yl)-5-fluoro-3-methyl-1-benzofuran-2-sulfonamide
CID 167843378
4-[5-[2-(5-Amino-4-cyano-1-phenylpyrazol-3-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide
CID 3444456
4-[5-[(Z)-2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide
CID 5828198

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide (CID 123352817) is N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide is CCc1oc(C)c(-c2ccc(S(=O)(=O)NC3=CC=C(C)Cc4cc(C)nn43)cc2F)c1C.
What is the InChIKey of N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide?
The InChIKey is PGBRYTNDOHYVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-6-22-16(4)24(17(5)31-22)20-9-8-19(13-21(20)25)32(29,30)27-23-10-7-14(2)11-18-12-15(3)26-28(18)23/h7-10,12-13,27H,6,11H2,1-5H3.
What are the key properties of N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide?
N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethyl-4H-pyrazolo[1,5-a]azepin-8-yl)-4-(5-ethyl-2,4-dimethylfuran-3-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 123352817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).