N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C17H19NO4S — CID 900631

IUPACN-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C17H19NO4S/c1-11-8-12(2)17(13(3)9-11)18-23(19,20)14-4-5-15-16(10-14)22-7-6-21-15/h4-5,8-10,18H,6-7H2,1-3H3
InChIKeyKBKDOQIWUMHWCS-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.18
Rot. Bonds3

About N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 900631) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID900631
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC NameN-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C17H19NO4S/c1-11-8-12(2)17(13(3)9-11)18-23(19,20)14-4-5-15-16(10-14)22-7-6-21-15/h4-5,8-10,18H,6-7H2,1-3H3
InChIKeyKBKDOQIWUMHWCS-UHFFFAOYSA-N
XLogP3.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 900631) is N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1.
What is the InChIKey of N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is KBKDOQIWUMHWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11-8-12(2)17(13(3)9-11)18-23(19,20)14-4-5-15-16(10-14)22-7-6-21-15/h4-5,8-10,18H,6-7H2,1-3H3.
What are the key properties of N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 333.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 900631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).