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

C19H16BrN3O5S2 — CID 50799342

IUPACN-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1
InChIInChI=1S/C19H16BrN3O5S2/c1-28-14-6-8-15(9-7-14)30(26,27)16-10-21-19(23-18(16)25)29-11-17(24)22-13-4-2-12(20)3-5-13/h2-10H,11H2,1H3,(H,22,24)(H,21,23,25)
InChIKeyOUQHEILTUMVWKW-UHFFFAOYSA-N
MW510.39 g/mol
LogP3.10
Rot. Bonds7

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

N-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 50799342) has the molecular formula C19H16BrN3O5S2 and a molecular weight of 510.39 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID50799342
Molecular FormulaC19H16BrN3O5S2
Molecular Weight510.39 g/mol
Exact Mass508.97
IUPAC NameN-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1
InChIInChI=1S/C19H16BrN3O5S2/c1-28-14-6-8-15(9-7-14)30(26,27)16-10-21-19(23-18(16)25)29-11-17(24)22-13-4-2-12(20)3-5-13/h2-10H,11H2,1H3,(H,22,24)(H,21,23,25)
InChIKeyOUQHEILTUMVWKW-UHFFFAOYSA-N
XLogP3.10
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 27371474
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-(4-methylphenyl)acetamide
CID 20878363
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 27443643
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-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 16956320
methyl 2-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-chlorobenzoate
CID 15988540
ethyl 4-[[2-[[5-(4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 2141338
2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 27622118
2-[[5-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 20878381
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 50799452

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 50799342) is N-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is OUQHEILTUMVWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O5S2/c1-28-14-6-8-15(9-7-14)30(26,27)16-10-21-19(23-18(16)25)29-11-17(24)22-13-4-2-12(20)3-5-13/h2-10H,11H2,1H3,(H,22,24)(H,21,23,25).
What are the key properties of N-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 510.39 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 50799342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).