2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide

C18H23N3O5S2 — CID 51342792

IUPAC2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C18H23N3O5S2/c1-25-15-8-7-14(12-16(15)26-2)21(28(3,23)24)13-17(22)19-10-11-27-18-6-4-5-9-20-18/h4-9,12H,10-11,13H2,1-3H3,(H,19,22)
InChIKeyQDKLBMMGABDCDA-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.77
Rot. Bonds10

About 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide (PubChem CID 51342792) has the molecular formula C18H23N3O5S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
PubChem CID51342792
Molecular FormulaC18H23N3O5S2
Molecular Weight425.53 g/mol
Exact Mass425.11
IUPAC Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C18H23N3O5S2/c1-25-15-8-7-14(12-16(15)26-2)21(28(3,23)24)13-17(22)19-10-11-27-18-6-4-5-9-20-18/h4-9,12H,10-11,13H2,1-3H3,(H,19,22)
InChIKeyQDKLBMMGABDCDA-UHFFFAOYSA-N
XLogP1.77
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2279376
2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 2276018
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 5047767
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221096
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 51344639
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]acetamide
CID 53279417
N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221065
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30221102
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 2284779
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 2899601
2-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2261372
N-[(2R)-butan-2-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 2271520

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide (CID 51342792) is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide is COc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The InChIKey is QDKLBMMGABDCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S2/c1-25-15-8-7-14(12-16(15)26-2)21(28(3,23)24)13-17(22)19-10-11-27-18-6-4-5-9-20-18/h4-9,12H,10-11,13H2,1-3H3,(H,19,22).
What are the key properties of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide has a molecular weight of 425.53 g/mol, XLogP of 1.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide is sourced from PubChem (CID 51342792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).