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

C20H18ClN3O5S2 — CID 50799357

IUPACN-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3Cl)[nH]c2=O)cc1
InChIInChI=1S/C20H18ClN3O5S2/c1-2-29-13-7-9-14(10-8-13)31(27,28)17-11-22-20(24-19(17)26)30-12-18(25)23-16-6-4-3-5-15(16)21/h3-11H,2,12H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyDNXNFDHIVZOQIX-UHFFFAOYSA-N
MW479.97 g/mol
LogP3.39
Rot. Bonds8

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

N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 50799357) has the molecular formula C20H18ClN3O5S2 and a molecular weight of 479.97 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID50799357
Molecular FormulaC20H18ClN3O5S2
Molecular Weight479.97 g/mol
Exact Mass479.04
IUPAC NameN-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3Cl)[nH]c2=O)cc1
InChIInChI=1S/C20H18ClN3O5S2/c1-2-29-13-7-9-14(10-8-13)31(27,28)17-11-22-20(24-19(17)26)30-12-18(25)23-16-6-4-3-5-15(16)21/h3-11H,2,12H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyDNXNFDHIVZOQIX-UHFFFAOYSA-N
XLogP3.39
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 50799345
N-(2-chlorophenyl)-2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 53337427
2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 27371474
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 27443643
2-[[5-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 20878381
N-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 50799342
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-(3-chloro-4-methoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 20878390
2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 22575521
2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 16956320
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-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 50799357) is N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3Cl)[nH]c2=O)cc1.
What is the InChIKey of N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is DNXNFDHIVZOQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S2/c1-2-29-13-7-9-14(10-8-13)31(27,28)17-11-22-20(24-19(17)26)30-12-18(25)23-16-6-4-3-5-15(16)21/h3-11H,2,12H2,1H3,(H,23,25)(H,22,24,26).
What are the key properties of N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 479.97 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 50799357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).