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

C16H17NO4S — CID 3130295

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C16H17NO4S/c1-12-6-8-14(9-7-12)22(18,19)17-10-13-11-20-15-4-2-3-5-16(15)21-13/h2-9,13,17H,10-11H2,1H3
InChIKeyFFIMLJVWYJIXLB-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.11
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide (PubChem CID 3130295) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide
PubChem CID3130295
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C16H17NO4S/c1-12-6-8-14(9-7-12)22(18,19)17-10-13-11-20-15-4-2-3-5-16(15)21-13/h2-9,13,17H,10-11H2,1H3
InChIKeyFFIMLJVWYJIXLB-UHFFFAOYSA-N
XLogP2.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide (CID 3130295) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide?
The InChIKey is FFIMLJVWYJIXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-6-8-14(9-7-12)22(18,19)17-10-13-11-20-15-4-2-3-5-16(15)21-13/h2-9,13,17H,10-11H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide has a molecular weight of 319.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 3130295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).