S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C71H72N6O20S7 — CID 161275390

About S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 161275390) has the molecular formula C71H72N6O20S7 and a molecular weight of 1553.85 g/mol. Its IUPAC name is S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 161275390
• Molecular Formula: C71H72N6O20S7
• Molecular Weight: 1553.85 g/mol
• Exact Mass: 1552.28
• IUPAC Name: S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)NCN3)cc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCO3)cc1.CC(C)(C)C(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1.CC(C)(S)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C19H21NO5S.C18H19NO5S2.C17H17N3O4S2.C17H15NO6S2/c1-19(2,3)18(21)13-4-7-15(8-5-13)26(22,23)20-14-6-9-16-17(12-14)25-11-10-24-16;1-18(2,25)17(20)12-3-5-13(6-4-12)19-26(21,22)14-7-8-15-16(11-14)24-10-9-23-15;1-11(21)25-9-17(22)12-2-4-13(5-3-12)20-26(23,24)14-6-7-15-16(8-14)19-10-18-15;1-11(19)25-9-15(20)12-2-4-13(5-3-12)18-26(21,22)14-6-7-16-17(8-14)24-10-23-16/h4-9,12,20H,10-11H2,1-3H3;3-8,11,19,25H,9-10H2,1-2H3;2-8,18-20H,9-10H2,1H3;2-8,18H,9-10H2,1H3
• InChIKey: VEJKFQAGKUQUON-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 366.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1553.85
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 161275390) is S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)NCN3)cc1.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCO3)cc1.CC(C)(C)C(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1.CC(C)(S)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is VEJKFQAGKUQUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S.C18H19NO5S2.C17H17N3O4S2.C17H15NO6S2/c1-19(2,3)18(21)13-4-7-15(8-5-13)26(22,23)20-14-6-9-16-17(12-14)25-11-10-24-16;1-18(2,25)17(20)12-3-5-13(6-4-12)19-26(21,22)14-7-8-15-16(11-14)24-10-9-23-15;1-11(21)25-9-17(22)12-2-4-13(5-3-12)20-26(23,24)14-6-7-15-16(8-14)19-10-18-15;1-11(19)25-9-15(20)12-2-4-13(5-3-12)18-26(21,22)14-6-7-16-17(8-14)24-10-23-16/h4-9,12,20H,10-11H2,1-3H3;3-8,11,19,25H,9-10H2,1-2H3;2-8,18-20H,9-10H2,1H3;2-8,18H,9-10H2,1H3.

What are the key properties of S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 1553.85 g/mol, XLogP of 12.06, 21 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-(2,3-dihydro-1H-benzimidazol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide;N-[4-(2-methyl-2-sulfanylpropanoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 161275390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).