N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide

C21H23N3O6S2 — CID 74527143

IUPACN-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(S(=O)(=O)C2CNC(SCC(=O)Nc3cccc(C(C)=O)c3)NC2=O)cc1
InChIInChI=1S/C21H23N3O6S2/c1-13(25)14-4-3-5-15(10-14)23-19(26)12-31-21-22-11-18(20(27)24-21)32(28,29)17-8-6-16(30-2)7-9-17/h3-10,18,21-22H,11-12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyLYBVIRHVZNPIGQ-UHFFFAOYSA-N
MW477.56 g/mol
LogP1.41
Rot. Bonds8

About N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide (PubChem CID 74527143) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
PubChem CID74527143
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC NameN-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(S(=O)(=O)C2CNC(SCC(=O)Nc3cccc(C(C)=O)c3)NC2=O)cc1
InChIInChI=1S/C21H23N3O6S2/c1-13(25)14-4-3-5-15(10-14)23-19(26)12-31-21-22-11-18(20(27)24-21)32(28,29)17-8-6-16(30-2)7-9-17/h3-10,18,21-22H,11-12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyLYBVIRHVZNPIGQ-UHFFFAOYSA-N
XLogP1.41
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 74531837
ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
CID 75551069
N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 74532715
2-[[5-(4-ethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-phenylacetamide
CID 73450864
2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 74526197
2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 74531971
2-[[5-(benzenesulfonyl)-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 73453126
2-[[5-(4-butylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 75551124
N-(3-acetylphenyl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 4112435
N-(4-methoxyphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78305586
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928378
N-(3-acetylphenyl)-2-[(4-methoxy-2-methylphenyl)sulfonylamino]acetamide
CID 112999558

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide (CID 74527143) is N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide is COc1ccc(S(=O)(=O)C2CNC(SCC(=O)Nc3cccc(C(C)=O)c3)NC2=O)cc1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide?
The InChIKey is LYBVIRHVZNPIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-13(25)14-4-3-5-15(10-14)23-19(26)12-31-21-22-11-18(20(27)24-21)32(28,29)17-8-6-16(30-2)7-9-17/h3-10,18,21-22H,11-12H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide has a molecular weight of 477.56 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 74527143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).