N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide

C16H17NO5S — CID 741468

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO5S/c1-2-20-13-4-6-14(7-5-13)23(18,19)17-10-12-3-8-15-16(9-12)22-11-21-15/h3-9,17H,2,10-11H2,1H3
InChIKeyWHPSIVJQZWCNQN-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.29
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide (PubChem CID 741468) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
PubChem CID741468
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO5S/c1-2-20-13-4-6-14(7-5-13)23(18,19)17-10-12-3-8-15-16(9-12)22-11-21-15/h3-9,17H,2,10-11H2,1H3
InChIKeyWHPSIVJQZWCNQN-UHFFFAOYSA-N
XLogP2.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-propan-2-ylbenzenesulfonamide
CID 5298036
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650
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-hexylbenzenesulfonamide
CID 84556940
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-ethylbenzenesulfonamide
CID 30366365
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
N-[(3,4-diethoxyphenyl)methyl]-4-ethoxybenzenesulfonamide
CID 22206196

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide (CID 741468) is N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide?
The InChIKey is WHPSIVJQZWCNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-2-20-13-4-6-14(7-5-13)23(18,19)17-10-12-3-8-15-16(9-12)22-11-21-15/h3-9,17H,2,10-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide has a molecular weight of 335.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 741468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).