4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide

C25H40N4O2S — CID 129173615

IUPAC4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(CCCCC3CCCNCC3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C25H40N4O2S/c1-19(2)18-24-25(20(3)29(4)27-24)28-32(30,31)23-13-11-22(12-14-23)9-6-5-8-21-10-7-16-26-17-15-21/h11-14,19,21,26,28H,5-10,15-18H2,1-4H3
InChIKeyIXEAGNSFTYRHGQ-UHFFFAOYSA-N
MW460.69 g/mol
LogP4.83
Rot. Bonds10

About 4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide

4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 129173615) has the molecular formula C25H40N4O2S and a molecular weight of 460.69 g/mol. Its IUPAC name is 4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID129173615
Molecular FormulaC25H40N4O2S
Molecular Weight460.69 g/mol
Exact Mass460.29
IUPAC Name4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(CCCCC3CCCNCC3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C25H40N4O2S/c1-19(2)18-24-25(20(3)29(4)27-24)28-32(30,31)23-13-11-22(12-14-23)9-6-5-8-21-10-7-16-26-17-15-21/h11-14,19,21,26,28H,5-10,15-18H2,1-4H3
InChIKeyIXEAGNSFTYRHGQ-UHFFFAOYSA-N
XLogP4.83
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.69
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-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

N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 58561353
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide
CID 58561095
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[ethyl(methyl)amino]methyl]phenyl]benzenesulfonamide
CID 58561363
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 58561198
4-[4-(4-methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid
CID 158150885
4-bromo-N-(3-butyl-1,5-dimethylpyrazol-4-yl)benzenesulfonamide
CID 58561364
4-(2-methylpropyl)-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964495
4-(3-methylbutyl)-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968622
N-[3-[4-[[3-(difluoromethyl)-1,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]propyl]-2,2,2-trifluoroacetamide
CID 166342468
N-(5-methyl-1,2-oxazol-3-yl)-4-(piperidin-4-ylmethyl)benzenesulfonamide
CID 18539269
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane
CID 176697634
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide
CID 129173943

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (CID 129173615) is 4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(CCCCC3CCCNCC3)cc2)c(CC(C)C)nn1C.
What is the InChIKey of 4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is IXEAGNSFTYRHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O2S/c1-19(2)18-24-25(20(3)29(4)27-24)28-32(30,31)23-13-11-22(12-14-23)9-6-5-8-21-10-7-16-26-17-15-21/h11-14,19,21,26,28H,5-10,15-18H2,1-4H3.
What are the key properties of 4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 460.69 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 129173615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).