N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide

C25H24ClF3N2O4S — CID 43890914

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C
InChIInChI=1S/C25H24ClF3N2O4S/c1-3-35-23-12-10-19(13-16(23)2)36(33,34)31-22(14-17-7-5-4-6-8-17)24(32)30-21-11-9-18(26)15-20(21)25(27,28)29/h4-13,15,22,31H,3,14H2,1-2H3,(H,30,32)
InChIKeyHJUDVIXQYINUTK-UHFFFAOYSA-N
MW540.99 g/mol
LogP5.59
Rot. Bonds9

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 43890914) has the molecular formula C25H24ClF3N2O4S and a molecular weight of 540.99 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID43890914
Molecular FormulaC25H24ClF3N2O4S
Molecular Weight540.99 g/mol
Exact Mass540.11
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C
InChIInChI=1S/C25H24ClF3N2O4S/c1-3-35-23-12-10-19(13-16(23)2)36(33,34)31-22(14-17-7-5-4-6-8-17)24(32)30-21-11-9-18(26)15-20(21)25(27,28)29/h4-13,15,22,31H,3,14H2,1-2H3,(H,30,32)
InChIKeyHJUDVIXQYINUTK-UHFFFAOYSA-N
XLogP5.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.99
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2,4-dichlorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30165399
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide
CID 94860925
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 43889132
(2S)-N-(2,4-difluorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30165429
(2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 94862945
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541201
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541204
(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 30165324
N-(2,6-difluorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890868
(2R)-N-(4-chloro-2-methylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541793
(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-3-phenylpropanamide
CID 30165341
(2S)-N-(3,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30165304

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 43890914) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is HJUDVIXQYINUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O4S/c1-3-35-23-12-10-19(13-16(23)2)36(33,34)31-22(14-17-7-5-4-6-8-17)24(32)30-21-11-9-18(26)15-20(21)25(27,28)29/h4-13,15,22,31H,3,14H2,1-2H3,(H,30,32).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 540.99 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 43890914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).