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

C20H18BrN3O4S2 — CID 16956320

IUPAC2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C20H18BrN3O4S2/c1-12-3-8-16(13(2)9-12)23-18(25)11-29-20-22-10-17(19(26)24-20)30(27,28)15-6-4-14(21)5-7-15/h3-10H,11H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyPOAXASPVZMKSER-UHFFFAOYSA-N
MW508.42 g/mol
LogP3.71
Rot. Bonds6

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

2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 16956320) has the molecular formula C20H18BrN3O4S2 and a molecular weight of 508.42 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID16956320
Molecular FormulaC20H18BrN3O4S2
Molecular Weight508.42 g/mol
Exact Mass506.99
IUPAC Name2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C20H18BrN3O4S2/c1-12-3-8-16(13(2)9-12)23-18(25)11-29-20-22-10-17(19(26)24-20)30(27,28)15-6-4-14(21)5-7-15/h3-10H,11H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyPOAXASPVZMKSER-UHFFFAOYSA-N
XLogP3.71
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 20878363
2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27371208
methyl 2-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-chlorobenzoate
CID 15988540
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-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 50744390
2-[[5-(4-tert-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 18591401
ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 46259785
2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 27371216
2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2138046
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (CID 16956320) is 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)c(C)c1.
What is the InChIKey of 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is POAXASPVZMKSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4S2/c1-12-3-8-16(13(2)9-12)23-18(25)11-29-20-22-10-17(19(26)24-20)30(27,28)15-6-4-14(21)5-7-15/h3-10H,11H2,1-2H3,(H,23,25)(H,22,24,26).
What are the key properties of 2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 508.42 g/mol, XLogP of 3.71, 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-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 16956320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).