N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C25H26N2O6S2 — CID 126032972

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C25H26N2O6S2/c1-3-31-20-7-5-19(6-8-20)27(35(29,30)22-11-9-21(34-2)10-12-22)17-25(28)26-18-4-13-23-24(16-18)33-15-14-32-23/h4-13,16H,3,14-15,17H2,1-2H3,(H,26,28)
InChIKeyPKCHIOWIBMWQRF-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.41
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 126032972) has the molecular formula C25H26N2O6S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID126032972
Molecular FormulaC25H26N2O6S2
Molecular Weight514.63 g/mol
Exact Mass514.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C25H26N2O6S2/c1-3-31-20-7-5-19(6-8-20)27(35(29,30)22-11-9-21(34-2)10-12-22)17-25(28)26-18-4-13-23-24(16-18)33-15-14-32-23/h4-13,16H,3,14-15,17H2,1-2H3,(H,26,28)
InChIKeyPKCHIOWIBMWQRF-UHFFFAOYSA-N
XLogP4.41
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 1075732
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 43891751
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126268481
N-(4-ethoxyphenyl)-N-(2-hydrazinyl-2-oxoethyl)-4-methylsulfanylbenzenesulfonamide
CID 53278646
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 3563496
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 2271131
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate
CID 100518601
N-butan-2-yl-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43891749
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N,N-dimethylacetamide
CID 1334991
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-naphthalen-2-ylacetamide
CID 126387449
N-(4-ethoxyphenyl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 978482
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3555680

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 126032972) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is PKCHIOWIBMWQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S2/c1-3-31-20-7-5-19(6-8-20)27(35(29,30)22-11-9-21(34-2)10-12-22)17-25(28)26-18-4-13-23-24(16-18)33-15-14-32-23/h4-13,16H,3,14-15,17H2,1-2H3,(H,26,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 514.63 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126032972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).