N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide

C18H20N2O6S2 — CID 20962762

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C18H20N2O6S2/c21-27(22)10-2-1-9-20(27)15-4-6-16(7-5-15)28(23,24)19-12-14-3-8-17-18(11-14)26-13-25-17/h3-8,11,19H,1-2,9-10,12-13H2
InChIKeyZBMLOBJLXJJWAU-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.82
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide (PubChem CID 20962762) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
PubChem CID20962762
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C18H20N2O6S2/c21-27(22)10-2-1-9-20(27)15-4-6-16(7-5-15)28(23,24)19-12-14-3-8-17-18(11-14)26-13-25-17/h3-8,11,19H,1-2,9-10,12-13H2
InChIKeyZBMLOBJLXJJWAU-UHFFFAOYSA-N
XLogP1.82
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1442166
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 25048579
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984
4-(1,1-dioxothiazinan-2-yl)-N-(4-ethylphenyl)benzenesulfonamide
CID 7517145
4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide
CID 7517083

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide (CID 20962762) is N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide is O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The InChIKey is ZBMLOBJLXJJWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c21-27(22)10-2-1-9-20(27)15-4-6-16(7-5-15)28(23,24)19-12-14-3-8-17-18(11-14)26-13-25-17/h3-8,11,19H,1-2,9-10,12-13H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide has a molecular weight of 424.50 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide is sourced from PubChem (CID 20962762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).