N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C16H17NO4S — CID 652131

IUPACN-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccccc1CNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17NO4S/c1-12-4-2-3-5-13(12)11-17-22(18,19)14-6-7-15-16(10-14)21-9-8-20-15/h2-7,10,17H,8-9,11H2,1H3
InChIKeyXHSMDAPVFNZXCF-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.24
Rot. Bonds4

About N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 652131) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID652131
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccccc1CNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17NO4S/c1-12-4-2-3-5-13(12)11-17-22(18,19)14-6-7-15-16(10-14)21-9-8-20-15/h2-7,10,17H,8-9,11H2,1H3
InChIKeyXHSMDAPVFNZXCF-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 652131) is N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1ccccc1CNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is XHSMDAPVFNZXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-4-2-3-5-13(12)11-17-22(18,19)14-6-7-15-16(10-14)21-9-8-20-15/h2-7,10,17H,8-9,11H2,1H3.
What are the key properties of N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 319.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 652131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).