2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C22H30Cl2F2N4O2S — CID 46179115

IUPAC2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCNCC2)cc1Cl
InChIInChI=1S/C22H30Cl2F2N4O2S/c1-14-20(15(2)29(3)28-14)30(22(25)26)33(31,32)21-18(23)12-17(13-19(21)24)7-5-4-6-16-8-10-27-11-9-16/h12-13,16,22,27H,4-11H2,1-3H3
InChIKeyJEXUGPIZWWTQHG-UHFFFAOYSA-N
MW523.48 g/mol
LogP5.47
Rot. Bonds9

About 2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 46179115) has the molecular formula C22H30Cl2F2N4O2S and a molecular weight of 523.48 g/mol. Its IUPAC name is 2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID46179115
Molecular FormulaC22H30Cl2F2N4O2S
Molecular Weight523.48 g/mol
Exact Mass522.14
IUPAC Name2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCNCC2)cc1Cl
InChIInChI=1S/C22H30Cl2F2N4O2S/c1-14-20(15(2)29(3)28-14)30(22(25)26)33(31,32)21-18(23)12-17(13-19(21)24)7-5-4-6-16-8-10-27-11-9-16/h12-13,16,22,27H,4-11H2,1-3H3
InChIKeyJEXUGPIZWWTQHG-UHFFFAOYSA-N
XLogP5.47
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-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

3,5-Dichloro-3'-[(Diethylamino)methyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)biphenyl-4-Sulfonamide
CID 54669606
2,6-Dichloro-N-(Difluoromethyl)-4-[3-(Piperidin-4-Yl)propyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 58561174
2,6-Dichloro-4-[3-(4-Methylpiperazin-1-Yl)propyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 58561326
US9156811, Ddd100169
CID 58561125
US9156811, Ddd88557
CID 58561138
US9156811, Ddd100144
CID 58561154
2,6-dichloro-N-(difluoromethyl)-4-(3-(1-methylpiperidin-4-yl)propyl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 58561169
US9156811, Ddd90146
CID 58561285
4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 137322689
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
US9156811, Ddd100153
CID 46179207

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 46179115) is 2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCNCC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is JEXUGPIZWWTQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2F2N4O2S/c1-14-20(15(2)29(3)28-14)30(22(25)26)33(31,32)21-18(23)12-17(13-19(21)24)7-5-4-6-16-8-10-27-11-9-16/h12-13,16,22,27H,4-11H2,1-3H3.
What are the key properties of 2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 523.48 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(difluoromethyl)-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 46179115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).