2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide

C20H24N4O5S — CID 1277269

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H24N4O5S/c21-30(26,27)17-4-2-16(3-5-17)22-20(25)13-24-9-7-23(8-10-24)12-15-1-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2,(H,22,25)(H2,21,26,27)
InChIKeyWBVDCXTYWRMDLW-UHFFFAOYSA-N
MW432.50 g/mol
LogP0.82
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 1277269) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID1277269
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H24N4O5S/c21-30(26,27)17-4-2-16(3-5-17)22-20(25)13-24-9-7-23(8-10-24)12-15-1-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2,(H,22,25)(H2,21,26,27)
InChIKeyWBVDCXTYWRMDLW-UHFFFAOYSA-N
XLogP0.82
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide (CID 1277269) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is WBVDCXTYWRMDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c21-30(26,27)17-4-2-16(3-5-17)22-20(25)13-24-9-7-23(8-10-24)12-15-1-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2,(H,22,25)(H2,21,26,27).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 432.50 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 1277269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).