(2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide

C25H30N4O3S2 — CID 40952355

IUPAC(2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide
SMILESCCc1ccc(NC(=O)[C@@H](CC)Sc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)cc1
InChIInChI=1S/C25H30N4O3S2/c1-5-17-7-11-19(12-8-17)28-24(30)21(6-2)33-25-27-15-22(23(26)29-25)34(31,32)20-13-9-18(10-14-20)16(3)4/h7-16,21H,5-6H2,1-4H3,(H,28,30)(H2,26,27,29)/t21-/m1/s1
InChIKeyMNSDOEIPRFIYRU-OAQYLSRUSA-N
MW498.67 g/mol
LogP5.09
Rot. Bonds9

About (2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide

(2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide (PubChem CID 40952355) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is (2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide
PubChem CID40952355
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
IUPAC Name(2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide
SMILESCCc1ccc(NC(=O)[C@@H](CC)Sc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)cc1
InChIInChI=1S/C25H30N4O3S2/c1-5-17-7-11-19(12-8-17)28-24(30)21(6-2)33-25-27-15-22(23(26)29-25)34(31,32)20-13-9-18(10-14-20)16(3)4/h7-16,21H,5-6H2,1-4H3,(H,28,30)(H2,26,27,29)/t21-/m1/s1
InChIKeyMNSDOEIPRFIYRU-OAQYLSRUSA-N
XLogP5.09
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide
CID 40952344
ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742717
ethyl 4-amino-2-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758211
(2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 41271599
2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
CID 18559472
ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758224
ethyl 4-amino-2-[(2R)-1-anilino-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 7346109
2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 16832872
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 17017883
ethyl 4-amino-2-[(2S)-1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742723
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide
CID 25043701
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)butanamide
CID 136686029

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide?
The IUPAC name of (2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide (CID 40952355) is (2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide.
What is the SMILES notation for (2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide?
The canonical SMILES for (2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide is CCc1ccc(NC(=O)[C@@H](CC)Sc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)cc1.
What is the InChIKey of (2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide?
The InChIKey is MNSDOEIPRFIYRU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-5-17-7-11-19(12-8-17)28-24(30)21(6-2)33-25-27-15-22(23(26)29-25)34(31,32)20-13-9-18(10-14-20)16(3)4/h7-16,21H,5-6H2,1-4H3,(H,28,30)(H2,26,27,29)/t21-/m1/s1.
What are the key properties of (2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide?
(2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide has a molecular weight of 498.67 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide is sourced from PubChem (CID 40952355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).