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

C16H17NO4S — CID 3751192

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO4S/c1-2-12-3-6-14(7-4-12)22(18,19)17-10-13-5-8-15-16(9-13)21-11-20-15/h3-9,17H,2,10-11H2,1H3
InChIKeyCCNUNJYZGDJCKZ-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.46
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide (PubChem CID 3751192) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
PubChem CID3751192
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO4S/c1-2-12-3-6-14(7-4-12)22(18,19)17-10-13-5-8-15-16(9-13)21-11-20-15/h3-9,17H,2,10-11H2,1H3
InChIKeyCCNUNJYZGDJCKZ-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-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
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-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
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-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-ethylbenzenesulfonamide
CID 30366365
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide (CID 3751192) is N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide?
The InChIKey is CCNUNJYZGDJCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-2-12-3-6-14(7-4-12)22(18,19)17-10-13-5-8-15-16(9-13)21-11-20-15/h3-9,17H,2,10-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide 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-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide is sourced from PubChem (CID 3751192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).