4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide

C27H28F3NO4S — CID 110077583

IUPAC4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1ccc(C)cc1-c1ccc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(CC(C)C)c1
InChIInChI=1S/C27H28F3NO4S/c1-5-35-25-12-9-18(4)14-24(25)19-10-11-23(20(15-19)13-17(2)3)26(32)31-36(33,34)22-8-6-7-21(16-22)27(28,29)30/h6-12,14-17H,5,13H2,1-4H3,(H,31,32)
InChIKeyITRAOPLYWMVWBM-UHFFFAOYSA-N
MW519.59 g/mol
LogP6.40
Rot. Bonds8

About 4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide

4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 110077583) has the molecular formula C27H28F3NO4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID110077583
Molecular FormulaC27H28F3NO4S
Molecular Weight519.59 g/mol
Exact Mass519.17
IUPAC Name4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1ccc(C)cc1-c1ccc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(CC(C)C)c1
InChIInChI=1S/C27H28F3NO4S/c1-5-35-25-12-9-18(4)14-24(25)19-10-11-23(20(15-19)13-17(2)3)26(32)31-36(33,34)22-8-6-7-21(16-22)27(28,29)30/h6-12,14-17H,5,13H2,1-4H3,(H,31,32)
InChIKeyITRAOPLYWMVWBM-UHFFFAOYSA-N
XLogP6.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide 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-(4-bromophenyl)sulfonyl-4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)benzamide
CID 110161945
N-(3-chloro-2-methylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-methylpropyl)benzamide
CID 110077573
N-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide
CID 110165969
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
N-(4-ethoxy-3-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 86891705
N-(4-bromophenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide
CID 110166007
2-[(4-chlorophenyl)methoxy]-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 110077557
4-ethoxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 39824387
(2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 93032531
1-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 23548404
N-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 71883900
2-(4-methylphenoxy)ethyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 7982933

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 110077583) is 4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide is CCOc1ccc(C)cc1-c1ccc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(CC(C)C)c1.
What is the InChIKey of 4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The InChIKey is ITRAOPLYWMVWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4S/c1-5-35-25-12-9-18(4)14-24(25)19-10-11-23(20(15-19)13-17(2)3)26(32)31-36(33,34)22-8-6-7-21(16-22)27(28,29)30/h6-12,14-17H,5,13H2,1-4H3,(H,31,32).
What are the key properties of 4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 519.59 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 110077583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).