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

C24H38N4O2S — CID 58561230

IUPACN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(CCCCC3CCNCC3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C24H38N4O2S/c1-18(2)17-23-24(19(3)28(4)26-23)27-31(29,30)22-11-9-20(10-12-22)7-5-6-8-21-13-15-25-16-14-21/h9-12,18,21,25,27H,5-8,13-17H2,1-4H3
InChIKeyXKTNORGLMOOWAW-UHFFFAOYSA-N
MW446.66 g/mol
LogP4.44
Rot. Bonds10

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

N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide (PubChem CID 58561230) has the molecular formula C24H38N4O2S and a molecular weight of 446.66 g/mol. Its IUPAC name is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide
PubChem CID58561230
Molecular FormulaC24H38N4O2S
Molecular Weight446.66 g/mol
Exact Mass446.27
IUPAC NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(CCCCC3CCNCC3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C24H38N4O2S/c1-18(2)17-23-24(19(3)28(4)26-23)27-31(29,30)22-11-9-20(10-12-22)7-5-6-8-21-13-15-25-16-14-21/h9-12,18,21,25,27H,5-8,13-17H2,1-4H3
InChIKeyXKTNORGLMOOWAW-UHFFFAOYSA-N
XLogP4.44
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dichloro-N-(Difluoromethyl)-4-[3-(Piperidin-4-Yl)propyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 58561174
US9156811, Ddd100807
CID 46179115
US9156811, Ddd88557
CID 58561138
US9156811, Ddd90146
CID 58561285
2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 118722359
2,6-dichloro-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 118722360
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylbenzenesulfonamide
CID 6499783
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-3,4-dimethylbenzenesulfonamide
CID 6499785
3,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 8124894
2,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 16377462
US9156811, Ddd86212
CID 58561096
US9156811, Ddd99752
CID 58561127

Frequently Asked Questions

What is the IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide?
The IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide (CID 58561230) is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide.
What is the SMILES notation for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide?
The canonical SMILES for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(CCCCC3CCNCC3)cc2)c(CC(C)C)nn1C.
What is the InChIKey of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide?
The InChIKey is XKTNORGLMOOWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2S/c1-18(2)17-23-24(19(3)28(4)26-23)27-31(29,30)22-11-9-20(10-12-22)7-5-6-8-21-13-15-25-16-14-21/h9-12,18,21,25,27H,5-8,13-17H2,1-4H3.
What are the key properties of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide?
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide has a molecular weight of 446.66 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(4-piperidin-4-ylbutyl)benzenesulfonamide is sourced from PubChem (CID 58561230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).