(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C22H21F3N4O3S2 — CID 1152230

IUPAC(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCNS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H21F3N4O3S2/c1-3-26-34(31,32)17-11-9-16(10-12-17)27-20(30)14(2)33-21-28-18(15-7-5-4-6-8-15)13-19(29-21)22(23,24)25/h4-14,26H,3H2,1-2H3,(H,27,30)/t14-/m0/s1
InChIKeyFBWQFFKWBPADOH-AWEZNQCLSA-N
MW510.56 g/mol
LogP4.58
Rot. Bonds8

About (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1152230) has the molecular formula C22H21F3N4O3S2 and a molecular weight of 510.56 g/mol. Its IUPAC name is (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1152230
Molecular FormulaC22H21F3N4O3S2
Molecular Weight510.56 g/mol
Exact Mass510.10
IUPAC Name(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCNS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H21F3N4O3S2/c1-3-26-34(31,32)17-11-9-16(10-12-17)27-20(30)14(2)33-21-28-18(15-7-5-4-6-8-15)13-19(29-21)22(23,24)25/h4-14,26H,3H2,1-2H3,(H,27,30)/t14-/m0/s1
InChIKeyFBWQFFKWBPADOH-AWEZNQCLSA-N
XLogP4.58
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152241
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylpropanamide
CID 3145663
(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152091
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide
CID 993284
N-(1,3-benzodioxol-5-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145620
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 1152237
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 2945010
(2S)-N-benzyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152152
N-(2,4-dichlorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145589
(2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152130
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-piperidin-1-ylpropanamide
CID 3145721
ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate
CID 2945464

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1152230) is (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CCNS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is FBWQFFKWBPADOH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F3N4O3S2/c1-3-26-34(31,32)17-11-9-16(10-12-17)27-20(30)14(2)33-21-28-18(15-7-5-4-6-8-15)13-19(29-21)22(23,24)25/h4-14,26H,3H2,1-2H3,(H,27,30)/t14-/m0/s1.
What are the key properties of (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 510.56 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1152230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).