3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide

C29H33N3O6S — CID 4850860

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C29H33N3O6S/c1-4-36-24-9-7-23(8-10-24)30(3)39(34,35)25-11-5-21(2)26(18-25)29(33)32-15-13-31(14-16-32)19-22-6-12-27-28(17-22)38-20-37-27/h5-12,17-18H,4,13-16,19-20H2,1-3H3
InChIKeyZOPCMQQOEBIFJA-UHFFFAOYSA-N
MW551.67 g/mol
LogP3.91
Rot. Bonds8

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide (PubChem CID 4850860) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide
PubChem CID4850860
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C29H33N3O6S/c1-4-36-24-9-7-23(8-10-24)30(3)39(34,35)25-11-5-21(2)26(18-25)29(33)32-15-13-31(14-16-32)19-22-6-12-27-28(17-22)38-20-37-27/h5-12,17-18H,4,13-16,19-20H2,1-3H3
InChIKeyZOPCMQQOEBIFJA-UHFFFAOYSA-N
XLogP3.91
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide 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-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 1304330
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(phenylsulfonyl)amino]benzamide
CID 2207130
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2354592
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
CID 2514575
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2597169
N-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2597179
N-(4-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}phenyl)-N-methylbenzenesulfonamide
CID 2928869
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 2954576
4-[({[4-(acetylamino)phenyl]sulfonyl}amino)methyl]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 3237020
3-{[(2H-1,3-Benzodioxol-5-YL)methyl]sulfamoyl}-N-(4-ethoxyphenyl)-4-fluorobenzamide
CID 4246843
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 4854383
[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 16297990

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide (CID 4850860) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide is CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is ZOPCMQQOEBIFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-4-36-24-9-7-23(8-10-24)30(3)39(34,35)25-11-5-21(2)26(18-25)29(33)32-15-13-31(14-16-32)19-22-6-12-27-28(17-22)38-20-37-27/h5-12,17-18H,4,13-16,19-20H2,1-3H3.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 551.67 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 4850860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).