N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide

C18H21N3O5S2 — CID 20898146

IUPACN-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccncc2)cc1
InChIInChI=1S/C18H21N3O5S2/c1-13(22)21-15-2-4-16(5-3-15)28(25,26)18-12-27(23,24)11-17(18)20-10-14-6-8-19-9-7-14/h2-9,17-18,20H,10-12H2,1H3,(H,21,22)/t17-,18-/m0/s1
InChIKeyPIJGAZYIYYDQQG-ROUUACIJSA-N
MW423.52 g/mol
LogP0.77
Rot. Bonds6

About N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide

N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide (PubChem CID 20898146) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide
PubChem CID20898146
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC NameN-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccncc2)cc1
InChIInChI=1S/C18H21N3O5S2/c1-13(22)21-15-2-4-16(5-3-15)28(25,26)18-12-27(23,24)11-17(18)20-10-14-6-8-19-9-7-14/h2-9,17-18,20H,10-12H2,1H3,(H,21,22)/t17-,18-/m0/s1
InChIKeyPIJGAZYIYYDQQG-ROUUACIJSA-N
XLogP0.77
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide with MolForge

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Related Compounds

N-[4-[(3R,4S)-4-[(4-methylphenyl)methylamino]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 20898139
N-[4-[(3S,4R)-4-(2-methoxyethylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 124655786
N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 21006327
(3S,4R)-N-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897817
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39774701
(3S,4R)-N-benzyl-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898093
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 124655115
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 45370257
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 39774655
2-[(4-acetamidophenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 112993213
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 124655517

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide (CID 20898146) is N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccncc2)cc1.
What is the InChIKey of N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide?
The InChIKey is PIJGAZYIYYDQQG-ROUUACIJSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-13(22)21-15-2-4-16(5-3-15)28(25,26)18-12-27(23,24)11-17(18)20-10-14-6-8-19-9-7-14/h2-9,17-18,20H,10-12H2,1H3,(H,21,22)/t17-,18-/m0/s1.
What are the key properties of N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide?
N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide has a molecular weight of 423.52 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S)-1,1-dioxo-4-(pyridin-4-ylmethylamino)thiolan-3-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 20898146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).