N-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C24H28F2N4O2S — CID 58561359

IUPACN-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1ccc(-c2cccc(C3CCNCC3)c2)cc1
InChIInChI=1S/C24H28F2N4O2S/c1-16-23(17(2)29(3)28-16)30(24(25)26)33(31,32)22-9-7-18(8-10-22)20-5-4-6-21(15-20)19-11-13-27-14-12-19/h4-10,15,19,24,27H,11-14H2,1-3H3
InChIKeyIXHQESXLKWPGHT-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.59
Rot. Bonds6

About N-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

N-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561359) has the molecular formula C24H28F2N4O2S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561359
Molecular FormulaC24H28F2N4O2S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC NameN-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1ccc(-c2cccc(C3CCNCC3)c2)cc1
InChIInChI=1S/C24H28F2N4O2S/c1-16-23(17(2)29(3)28-16)30(24(25)26)33(31,32)22-9-7-18(8-10-22)20-5-4-6-21(15-20)19-11-13-27-14-12-19/h4-10,15,19,24,27H,11-14H2,1-3H3
InChIKeyIXHQESXLKWPGHT-UHFFFAOYSA-N
XLogP4.59
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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
2,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 16377462
US9156811, Ddd86212
CID 58561096
US9156811, Ddd86470
CID 58561161
US9156811, Ddd88196
CID 58561193
US9156811, Ddd90023
CID 58561235
US9156811, Ddd99760
CID 58561256
US9156811, Ddd88191
CID 58561258
US9156811, Ddd99758
CID 58561292
US9156811, Ddd88559
CID 58561335
US9156811, Ddd99830
CID 117905351

Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of N-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561359) is N-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1ccc(-c2cccc(C3CCNCC3)c2)cc1.
What is the InChIKey of N-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is IXHQESXLKWPGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O2S/c1-16-23(17(2)29(3)28-16)30(24(25)26)33(31,32)22-9-7-18(8-10-22)20-5-4-6-21(15-20)19-11-13-27-14-12-19/h4-10,15,19,24,27H,11-14H2,1-3H3.
What are the key properties of N-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
N-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 474.58 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).