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

C16H17NO4S — CID 801583

IUPACN-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C16H17NO4S/c1-12-2-4-13(5-3-12)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
InChIKeyMHLVJXQLNOOUNM-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.24
Rot. Bonds4

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

N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 801583) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID801583
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C16H17NO4S/c1-12-2-4-13(5-3-12)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
InChIKeyMHLVJXQLNOOUNM-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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Related Compounds

N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9191342
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(4-methylphenyl)methyl]acetamide
CID 112992292
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7510289
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
N-[2-methyl-1-(4-methylphenyl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110601733
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide
CID 49237481
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110787123
N-(1,3-benzoxazol-6-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110785043
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 26943562
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43001317

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 801583) is N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is MHLVJXQLNOOUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-2-4-13(5-3-12)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-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(4-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-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 801583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).