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

C21H25N3O5S2 — CID 74536715

IUPACN-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)C2CNC(SCC(=O)NCc3ccccc3)NC2=O)cc1
InChIInChI=1S/C21H25N3O5S2/c1-2-29-16-8-10-17(11-9-16)31(27,28)18-13-23-21(24-20(18)26)30-14-19(25)22-12-15-6-4-3-5-7-15/h3-11,18,21,23H,2,12-14H2,1H3,(H,22,25)(H,24,26)
InChIKeyJYBKQPIVGRIPEL-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.28
Rot. Bonds9

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

N-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide (PubChem CID 74536715) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
PubChem CID74536715
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC NameN-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)C2CNC(SCC(=O)NCc3ccccc3)NC2=O)cc1
InChIInChI=1S/C21H25N3O5S2/c1-2-29-16-8-10-17(11-9-16)31(27,28)18-13-23-21(24-20(18)26)30-14-19(25)22-12-15-6-4-3-5-7-15/h3-11,18,21,23H,2,12-14H2,1H3,(H,22,25)(H,24,26)
InChIKeyJYBKQPIVGRIPEL-UHFFFAOYSA-N
XLogP1.28
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-(4-ethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-phenylacetamide
CID 73450864
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 73452725
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 6620763
methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 5238750
N-[(4-ethoxyphenyl)methyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 50767947
N-benzyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096243
[2-(benzylamino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 2462349
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2958511
N-benzyl-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1050013
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874695
N-benzyl-2-piperidin-3-ylsulfanylacetamide
CID 84754963
(3S,4R)-N-benzyl-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898093

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide (CID 74536715) is N-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide is CCOc1ccc(S(=O)(=O)C2CNC(SCC(=O)NCc3ccccc3)NC2=O)cc1.
What is the InChIKey of N-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide?
The InChIKey is JYBKQPIVGRIPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-2-29-16-8-10-17(11-9-16)31(27,28)18-13-23-21(24-20(18)26)30-14-19(25)22-12-15-6-4-3-5-7-15/h3-11,18,21,23H,2,12-14H2,1H3,(H,22,25)(H,24,26).
What are the key properties of N-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide has a molecular weight of 463.58 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(4-ethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 74536715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).