(2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide

C25H25F3N2O4S — CID 94016332

IUPAC(2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H25F3N2O4S/c1-4-22(34-23-10-5-7-16(2)17(23)3)24(31)29-19-11-13-21(14-12-19)35(32,33)30-20-9-6-8-18(15-20)25(26,27)28/h5-15,22,30H,4H2,1-3H3,(H,29,31)/t22-/m0/s1
InChIKeyKPUVKIOKXPWRJA-QFIPXVFZSA-N
MW506.55 g/mol
LogP5.92
Rot. Bonds8

About (2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide

(2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide (PubChem CID 94016332) has the molecular formula C25H25F3N2O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
PubChem CID94016332
Molecular FormulaC25H25F3N2O4S
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC Name(2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H25F3N2O4S/c1-4-22(34-23-10-5-7-16(2)17(23)3)24(31)29-19-11-13-21(14-12-19)35(32,33)30-20-9-6-8-18(15-20)25(26,27)28/h5-15,22,30H,4H2,1-3H3,(H,29,31)/t22-/m0/s1
InChIKeyKPUVKIOKXPWRJA-QFIPXVFZSA-N
XLogP5.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-chlorophenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
CID 28635319
(2R)-2-(2,3-dimethylphenoxy)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 28958403
2-(2,3-dimethylphenoxy)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]butanamide
CID 43885380
(2R)-2-(2,3-dimethylphenoxy)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 99950023
(2S)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(2-methylphenoxy)butanamide
CID 99942375
(2R)-2-(2-propan-2-ylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 92683487
2-(4-tert-butylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 21367346
N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1069109
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3-dimethylphenoxy)butanamide
CID 92672729
(2R)-2-naphthalen-1-yloxy-N-[4-(phenylsulfamoyl)phenyl]butanamide
CID 92681695
N-(4-bromophenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 43885352
(2R)-2-(2,3-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 92679319

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide?
The IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide (CID 94016332) is (2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide.
What is the SMILES notation for (2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide?
The canonical SMILES for (2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide is CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide?
The InChIKey is KPUVKIOKXPWRJA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25F3N2O4S/c1-4-22(34-23-10-5-7-16(2)17(23)3)24(31)29-19-11-13-21(14-12-19)35(32,33)30-20-9-6-8-18(15-20)25(26,27)28/h5-15,22,30H,4H2,1-3H3,(H,29,31)/t22-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide?
(2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide has a molecular weight of 506.55 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide is sourced from PubChem (CID 94016332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).