2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

C29H28F3N3O6S2 — CID 71286207

IUPAC2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)S(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cnn(C(C)C)c3)c2)cc1
InChIInChI=1S/C29H28F3N3O6S2/c1-4-42(37,38)43(39,40)23-12-9-20(10-13-23)15-28(36)34-22-11-14-24(25-7-5-6-8-27(25)41-29(30,31)32)26(16-22)21-17-33-35(18-21)19(2)3/h5-14,16-19H,4,15H2,1-3H3,(H,34,36)
InChIKeyDUNPQJJBWDWBSS-UHFFFAOYSA-N
MW635.69 g/mol
LogP6.00
Rot. Bonds10

About 2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 71286207) has the molecular formula C29H28F3N3O6S2 and a molecular weight of 635.69 g/mol. Its IUPAC name is 2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID71286207
Molecular FormulaC29H28F3N3O6S2
Molecular Weight635.69 g/mol
Exact Mass635.14
IUPAC Name2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)S(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cnn(C(C)C)c3)c2)cc1
InChIInChI=1S/C29H28F3N3O6S2/c1-4-42(37,38)43(39,40)23-12-9-20(10-13-23)15-28(36)34-22-11-14-24(25-7-5-6-8-27(25)41-29(30,31)32)26(16-22)21-17-33-35(18-21)19(2)3/h5-14,16-19H,4,15H2,1-3H3,(H,34,36)
InChIKeyDUNPQJJBWDWBSS-UHFFFAOYSA-N
XLogP6.00
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 71286207) is 2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)S(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cnn(C(C)C)c3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is DUNPQJJBWDWBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O6S2/c1-4-42(37,38)43(39,40)23-12-9-20(10-13-23)15-28(36)34-22-11-14-24(25-7-5-6-8-27(25)41-29(30,31)32)26(16-22)21-17-33-35(18-21)19(2)3/h5-14,16-19H,4,15H2,1-3H3,(H,34,36).
What are the key properties of 2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 635.69 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylsulfonylphenyl)-N-[3-(1-propan-2-ylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 71286207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).