(2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide

C24H22ClF3N2O4S — CID 99942375

IUPAC(2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide
SMILESCC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H22ClF3N2O4S/c1-3-21(34-22-7-5-4-6-15(22)2)23(31)29-16-8-11-18(12-9-16)35(32,33)30-17-10-13-20(25)19(14-17)24(26,27)28/h4-14,21,30H,3H2,1-2H3,(H,29,31)/t21-/m0/s1
InChIKeyROKXYARZXCEVGO-NRFANRHFSA-N
MW526.96 g/mol
LogP6.26
Rot. Bonds8

About (2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide

(2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide (PubChem CID 99942375) has the molecular formula C24H22ClF3N2O4S and a molecular weight of 526.96 g/mol. Its IUPAC name is (2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide
PubChem CID99942375
Molecular FormulaC24H22ClF3N2O4S
Molecular Weight526.96 g/mol
Exact Mass526.09
IUPAC Name(2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide
SMILESCC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H22ClF3N2O4S/c1-3-21(34-22-7-5-4-6-15(22)2)23(31)29-16-8-11-18(12-9-16)35(32,33)30-17-10-13-20(25)19(14-17)24(26,27)28/h4-14,21,30H,3H2,1-2H3,(H,29,31)/t21-/m0/s1
InChIKeyROKXYARZXCEVGO-NRFANRHFSA-N
XLogP6.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.96
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-methylphenoxy)butanamide
CID 43886287
(2S)-2-(2-chlorophenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
CID 28635319
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3-dimethylphenoxy)butanamide
CID 92672729
(2R)-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide
CID 93488130
(2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
CID 94016332
2-(2-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 43908529
N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide
CID 43910321
(2S)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide
CID 40582413
2-(2-methylphenoxy)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 43885240
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide
CID 43876669
(2S)-2-(2-chlorophenoxy)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]butanamide
CID 92678428
2-(3-chlorophenoxy)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 43916851

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide?
The IUPAC name of (2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide (CID 99942375) is (2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide?
The canonical SMILES for (2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide is CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide?
The InChIKey is ROKXYARZXCEVGO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22ClF3N2O4S/c1-3-21(34-22-7-5-4-6-15(22)2)23(31)29-16-8-11-18(12-9-16)35(32,33)30-17-10-13-20(25)19(14-17)24(26,27)28/h4-14,21,30H,3H2,1-2H3,(H,29,31)/t21-/m0/s1.
What are the key properties of (2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide?
(2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide has a molecular weight of 526.96 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide is sourced from PubChem (CID 99942375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).