N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide

C16H17NO4S2 — CID 49237481

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C16H17NO4S2/c1-22-13-3-5-14(6-4-13)23(18,19)17-11-12-2-7-15-16(10-12)21-9-8-20-15/h2-7,10,17H,8-9,11H2,1H3
InChIKeyRCPPSRPOXYETBX-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.66
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide (PubChem CID 49237481) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide
PubChem CID49237481
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C16H17NO4S2/c1-22-13-3-5-14(6-4-13)23(18,19)17-11-12-2-7-15-16(10-12)21-9-8-20-15/h2-7,10,17H,8-9,11H2,1H3
InChIKeyRCPPSRPOXYETBX-UHFFFAOYSA-N
XLogP2.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 26943562
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9191342
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7510289
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
CID 3348054
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110787123

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide (CID 49237481) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide is CSc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide?
The InChIKey is RCPPSRPOXYETBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-22-13-3-5-14(6-4-13)23(18,19)17-11-12-2-7-15-16(10-12)21-9-8-20-15/h2-7,10,17H,8-9,11H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide has a molecular weight of 351.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 49237481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).