(2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide

C24H27N3O4S2 — CID 41271599

IUPAC(2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCC[C@H](Sc1ncc(S(=O)(=O)c2ccc(C(C)C)cc2)c(=O)[nH]1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H27N3O4S2/c1-5-20(22(28)26-18-10-6-16(4)7-11-18)32-24-25-14-21(23(29)27-24)33(30,31)19-12-8-17(9-13-19)15(2)3/h6-15,20H,5H2,1-4H3,(H,26,28)(H,25,27,29)/t20-/m0/s1
InChIKeyJKDQXMZCGXJATI-FQEVSTJZSA-N
MW485.63 g/mol
LogP4.54
Rot. Bonds8

About (2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide

(2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide (PubChem CID 41271599) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide
PubChem CID41271599
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Name(2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide
SMILESCC[C@H](Sc1ncc(S(=O)(=O)c2ccc(C(C)C)cc2)c(=O)[nH]1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H27N3O4S2/c1-5-20(22(28)26-18-10-6-16(4)7-11-18)32-24-25-14-21(23(29)27-24)33(30,31)19-12-8-17(9-13-19)15(2)3/h6-15,20H,5H2,1-4H3,(H,26,28)(H,25,27,29)/t20-/m0/s1
InChIKeyJKDQXMZCGXJATI-FQEVSTJZSA-N
XLogP4.54
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide with MolForge

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Related Compounds

2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
CID 18559472
(2R)-2-[[5-(3,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)butanamide
CID 92667354
2-[[5-(4-tert-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 18591401
2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 20878363
ethyl 4-[[2-[[5-(4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 2141338
(2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide
CID 40952355
2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 27622090
2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 27371474
2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 27622118
2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 16956320
methyl 4-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 16956325
2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-(4-methylphenyl)butanamide
CID 20908523

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The IUPAC name of (2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide (CID 41271599) is (2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide.
What is the SMILES notation for (2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The canonical SMILES for (2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide is CC[C@H](Sc1ncc(S(=O)(=O)c2ccc(C(C)C)cc2)c(=O)[nH]1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of (2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide?
The InChIKey is JKDQXMZCGXJATI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-5-20(22(28)26-18-10-6-16(4)7-11-18)32-24-25-14-21(23(29)27-24)33(30,31)19-12-8-17(9-13-19)15(2)3/h6-15,20H,5H2,1-4H3,(H,26,28)(H,25,27,29)/t20-/m0/s1.
What are the key properties of (2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide?
(2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide has a molecular weight of 485.63 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 41271599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).