N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide

C16H17NO4S — CID 110779544

IUPACN-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESCCc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO4S/c1-2-12-3-5-13(6-4-12)10-17-22(18,19)14-7-8-15-16(9-14)21-11-20-15/h3-9,17H,2,10-11H2,1H3
InChIKeyVODPVZREYNMOIY-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.46
Rot. Bonds5

About N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide

N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 110779544) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID110779544
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESCCc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO4S/c1-2-12-3-5-13(6-4-12)10-17-22(18,19)14-7-8-15-16(9-14)21-11-20-15/h3-9,17H,2,10-11H2,1H3
InChIKeyVODPVZREYNMOIY-UHFFFAOYSA-N
XLogP2.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
N-[(1-methyl-6-oxo-3-pyridinyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110730602
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110787123
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9191342
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110780040
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide (CID 110779544) is N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide is CCc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is VODPVZREYNMOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-2-12-3-5-13(6-4-12)10-17-22(18,19)14-7-8-15-16(9-14)21-11-20-15/h3-9,17H,2,10-11H2,1H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 319.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110779544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).