N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide

C21H25NO4S2 — CID 8928828

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide
SMILESCOc1ccc(C)cc1CSCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H25NO4S2/c1-16-8-9-20(26-2)17(12-16)13-27-14-21(23)22(18-6-4-3-5-7-18)19-10-11-28(24,25)15-19/h3-9,12,19H,10-11,13-15H2,1-2H3/t19-/m1/s1
InChIKeyKHMLSKUIRSOCMF-LJQANCHMSA-N
MW419.57 g/mol
LogP3.46
Rot. Bonds7

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide (PubChem CID 8928828) has the molecular formula C21H25NO4S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide
PubChem CID8928828
Molecular FormulaC21H25NO4S2
Molecular Weight419.57 g/mol
Exact Mass419.12
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide
SMILESCOc1ccc(C)cc1CSCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H25NO4S2/c1-16-8-9-20(26-2)17(12-16)13-27-14-21(23)22(18-6-4-3-5-7-18)19-10-11-28(24,25)15-19/h3-9,12,19H,10-11,13-15H2,1-2H3/t19-/m1/s1
InChIKeyKHMLSKUIRSOCMF-LJQANCHMSA-N
XLogP3.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7377168
2-(2,4-dimethylphenyl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7458563
2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 39975418
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354
N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17452213
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-pyridin-2-ylsulfanylacetamide
CID 7376530
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenyl)sulfanyl-N-phenylacetamide
CID 7964653
2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 46398649
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide
CID 45354865
N-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide
CID 102566702
N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 78492153
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 42985690

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide (CID 8928828) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide is COc1ccc(C)cc1CSCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide?
The InChIKey is KHMLSKUIRSOCMF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25NO4S2/c1-16-8-9-20(26-2)17(12-16)13-27-14-21(23)22(18-6-4-3-5-7-18)19-10-11-28(24,25)15-19/h3-9,12,19H,10-11,13-15H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide has a molecular weight of 419.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide is sourced from PubChem (CID 8928828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).