N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide

C21H25N3O6S — CID 18582856

IUPACN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H25N3O6S/c1-28-18-5-3-17(4-6-18)23-9-11-24(12-10-23)31(26,27)13-8-22-21(25)16-2-7-19-20(14-16)30-15-29-19/h2-7,14H,8-13,15H2,1H3,(H,22,25)
InChIKeyWLYOUGDDISIHJX-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.31
Rot. Bonds7

About N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 18582856) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID18582856
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H25N3O6S/c1-28-18-5-3-17(4-6-18)23-9-11-24(12-10-23)31(26,27)13-8-22-21(25)16-2-7-19-20(14-16)30-15-29-19/h2-7,14H,8-13,15H2,1H3,(H,22,25)
InChIKeyWLYOUGDDISIHJX-UHFFFAOYSA-N
XLogP1.31
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 44961219
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 18571746
N-[2-[2-(4-methoxyphenyl)ethylsulfamoyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 7423415
2-(4-methoxyphenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide
CID 22578878
4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 41349917
2-ethoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 16812488
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide
CID 18565424
3-methoxy-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175212
5-chloro-2-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]benzamide
CID 42175671
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide
CID 29095512
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-3,3-diphenylpropanamide
CID 41349450

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide (CID 18582856) is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WLYOUGDDISIHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-28-18-5-3-17(4-6-18)23-9-11-24(12-10-23)31(26,27)13-8-22-21(25)16-2-7-19-20(14-16)30-15-29-19/h2-7,14H,8-13,15H2,1H3,(H,22,25).
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18582856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).