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

C16H16BrNO4S — CID 55374293

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H16BrNO4S/c1-2-18(23(19,20)14-5-3-4-13(17)9-14)10-12-6-7-15-16(8-12)22-11-21-15/h3-9H,2,10-11H2,1H3
InChIKeyLVOLITSZQBINNY-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.39
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide (PubChem CID 55374293) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide
PubChem CID55374293
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H16BrNO4S/c1-2-18(23(19,20)14-5-3-4-13(17)9-14)10-12-6-7-15-16(8-12)22-11-21-15/h3-9H,2,10-11H2,1H3
InChIKeyLVOLITSZQBINNY-UHFFFAOYSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide
CID 55767222
N-(1,3-benzodioxol-5-ylmethyl)-3-(diethylsulfamoyl)benzamide
CID 2082413
3-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-N,N-dimethylbenzenesulfonamide
CID 34549500
N-[(3-chlorophenyl)methyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260167
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethylthiophene-3-sulfonamide
CID 86978552
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
CID 46595810
3-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
CID 8751965
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide
CID 46529653
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dibromo-N-methylbenzenesulfonamide
CID 30173853
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide
CID 79555258

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide (CID 55374293) is N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide is CCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide?
The InChIKey is LVOLITSZQBINNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-2-18(23(19,20)14-5-3-4-13(17)9-14)10-12-6-7-15-16(8-12)22-11-21-15/h3-9H,2,10-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide has a molecular weight of 398.28 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide is sourced from PubChem (CID 55374293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).