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

C19H16BrN3O4S2 — CID 20878363

IUPAC2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H16BrN3O4S2/c1-12-2-6-14(7-3-12)22-17(24)11-28-19-21-10-16(18(25)23-19)29(26,27)15-8-4-13(20)5-9-15/h2-10H,11H2,1H3,(H,22,24)(H,21,23,25)
InChIKeyOAYHYLBTWGOASC-UHFFFAOYSA-N
MW494.39 g/mol
LogP3.40
Rot. Bonds6

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

2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 20878363) has the molecular formula C19H16BrN3O4S2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID20878363
Molecular FormulaC19H16BrN3O4S2
Molecular Weight494.39 g/mol
Exact Mass492.98
IUPAC Name2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H16BrN3O4S2/c1-12-2-6-14(7-3-12)22-17(24)11-28-19-21-10-16(18(25)23-19)29(26,27)15-8-4-13(20)5-9-15/h2-10H,11H2,1H3,(H,22,24)(H,21,23,25)
InChIKeyOAYHYLBTWGOASC-UHFFFAOYSA-N
XLogP3.40
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-tert-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 18591401
N-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 50799342
methyl 4-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 16956325
2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 16956320
ethyl 4-[[2-[[5-(4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 2141338
ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 46259785
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-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2138046
2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 27371216
N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 27371206
methyl 2-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-chlorobenzoate
CID 15988540

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 20878363) is 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is OAYHYLBTWGOASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4S2/c1-12-2-6-14(7-3-12)22-17(24)11-28-19-21-10-16(18(25)23-19)29(26,27)15-8-4-13(20)5-9-15/h2-10H,11H2,1H3,(H,22,24)(H,21,23,25).
What are the key properties of 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 494.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 20878363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).