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

C22H22ClN3O4S2 — CID 18559472

IUPAC2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
SMILESCCc1ccc(NC(=O)C(CC)Sc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H22ClN3O4S2/c1-3-14-5-9-16(10-6-14)25-20(27)18(4-2)31-22-24-13-19(21(28)26-22)32(29,30)17-11-7-15(23)8-12-17/h5-13,18H,3-4H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyKCQWDFWDAUXIAN-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.33
Rot. Bonds8

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

2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide (PubChem CID 18559472) has the molecular formula C22H22ClN3O4S2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
PubChem CID18559472
Molecular FormulaC22H22ClN3O4S2
Molecular Weight492.02 g/mol
Exact Mass491.07
IUPAC Name2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
SMILESCCc1ccc(NC(=O)C(CC)Sc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H22ClN3O4S2/c1-3-14-5-9-16(10-6-14)25-20(27)18(4-2)31-22-24-13-19(21(28)26-22)32(29,30)17-11-7-15(23)8-12-17/h5-13,18H,3-4H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyKCQWDFWDAUXIAN-UHFFFAOYSA-N
XLogP4.33
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-methylphenyl)-2-[[6-oxo-5-(4-propan-2-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 41271599
(2R)-2-[[5-(3,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)butanamide
CID 92667354
2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 27622118
N-(2-chlorophenyl)-2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 53337427
(2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide
CID 40952355
2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 27371216
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-ethylphenyl)butanamide
CID 110377361
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)butanamide
CID 136686029
2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 27622150
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
(2S)-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(4-chlorophenyl)sulfanylbutanamide
CID 30386688

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide (CID 18559472) is 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide is CCc1ccc(NC(=O)C(CC)Sc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide?
The InChIKey is KCQWDFWDAUXIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S2/c1-3-14-5-9-16(10-6-14)25-20(27)18(4-2)31-22-24-13-19(21(28)26-22)32(29,30)17-11-7-15(23)8-12-17/h5-13,18H,3-4H2,1-2H3,(H,25,27)(H,24,26,28).
What are the key properties of 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide?
2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide has a molecular weight of 492.02 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)butanamide is sourced from PubChem (CID 18559472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).