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

C24H27N3O4S2 — CID 27622090

IUPAC2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(C)cc3)[nH]c2=O)cc1
InChIInChI=1S/C24H27N3O4S2/c1-3-4-5-18-10-12-20(13-11-18)33(30,31)21-15-26-24(27-23(21)29)32-16-22(28)25-14-19-8-6-17(2)7-9-19/h6-13,15H,3-5,14,16H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyHGYFWCLEPHATRM-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.66
Rot. Bonds10

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

2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 27622090) 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-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID27622090
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Name2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(C)cc3)[nH]c2=O)cc1
InChIInChI=1S/C24H27N3O4S2/c1-3-4-5-18-10-12-20(13-11-18)33(30,31)21-15-26-24(27-23(21)29)32-16-22(28)25-14-19-8-6-17(2)7-9-19/h6-13,15H,3-5,14,16H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyHGYFWCLEPHATRM-UHFFFAOYSA-N
XLogP3.66
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 27622118
2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 27622150
2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 50799268
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
N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 50799281
ethyl 4-[[2-[[5-(4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 2141338
N-(2-chlorophenyl)-2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 53337427
2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 16956320
(2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 41271599
2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 27371474
N-[(4-methylphenyl)methyl]-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 30595384

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 27622090) is 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(C)cc3)[nH]c2=O)cc1.
What is the InChIKey of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is HGYFWCLEPHATRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-3-4-5-18-10-12-20(13-11-18)33(30,31)21-15-26-24(27-23(21)29)32-16-22(28)25-14-19-8-6-17(2)7-9-19/h6-13,15H,3-5,14,16H2,1-2H3,(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-[(4-methylphenyl)methyl]acetamide?
2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 3.66, 10 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-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 27622090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).