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

C18H22N2O4S — CID 9191342

IUPACN-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(C)Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H22N2O4S/c1-20(2)13-15-5-3-14(4-6-15)12-19-25(21,22)16-7-8-17-18(11-16)24-10-9-23-17/h3-8,11,19H,9-10,12-13H2,1-2H3
InChIKeyBUFOJINZEXNYLD-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.00
Rot. Bonds6

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

N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 9191342) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID9191342
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(C)Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H22N2O4S/c1-20(2)13-15-5-3-14(4-6-15)12-19-25(21,22)16-7-8-17-18(11-16)24-10-9-23-17/h3-8,11,19H,9-10,12-13H2,1-2H3
InChIKeyBUFOJINZEXNYLD-UHFFFAOYSA-N
XLogP2.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
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-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418
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-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 9191426
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
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(4-methylphenyl)methyl]acetamide
CID 112992292

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 9191342) is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CN(C)Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is BUFOJINZEXNYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-20(2)13-15-5-3-14(4-6-15)12-19-25(21,22)16-7-8-17-18(11-16)24-10-9-23-17/h3-8,11,19H,9-10,12-13H2,1-2H3.
What are the key properties of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 362.45 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 9191342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).