2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C24H27N3O4S2 — CID 27622085

IUPAC2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCCc3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C24H27N3O4S2/c1-2-3-7-19-10-12-20(13-11-19)33(30,31)21-16-26-24(27-23(21)29)32-17-22(28)25-15-14-18-8-5-4-6-9-18/h4-6,8-13,16H,2-3,7,14-15,17H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyRLBDKUPNCYQMAR-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.40
Rot. Bonds11

About 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 27622085) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID27622085
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Name2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCCc3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C24H27N3O4S2/c1-2-3-7-19-10-12-20(13-11-19)33(30,31)21-16-26-24(27-23(21)29)32-17-22(28)25-15-14-18-8-5-4-6-9-18/h4-6,8-13,16H,2-3,7,14-15,17H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyRLBDKUPNCYQMAR-UHFFFAOYSA-N
XLogP3.40
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 27622085) is 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide is CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCCc3ccccc3)[nH]c2=O)cc1.
What is the InChIKey of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is RLBDKUPNCYQMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-2-3-7-19-10-12-20(13-11-19)33(30,31)21-16-26-24(27-23(21)29)32-17-22(28)25-15-14-18-8-5-4-6-9-18/h4-6,8-13,16H,2-3,7,14-15,17H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 485.63 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 27622085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).