3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

C26H27N3O5S — CID 42991798

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H27N3O5S/c30-26(27-22-9-10-24-25(18-22)34-16-15-33-24)21-7-4-8-23(17-21)35(31,32)29-13-11-28(12-14-29)19-20-5-2-1-3-6-20/h1-10,17-18H,11-16,19H2,(H,27,30)
InChIKeyMNUBWUNTBLUPDE-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.22
Rot. Bonds6

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (PubChem CID 42991798) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
PubChem CID42991798
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H27N3O5S/c30-26(27-22-9-10-24-25(18-22)34-16-15-33-24)21-7-4-8-23(17-21)35(31,32)29-13-11-28(12-14-29)19-20-5-2-1-3-6-20/h1-10,17-18H,11-16,19H2,(H,27,30)
InChIKeyMNUBWUNTBLUPDE-UHFFFAOYSA-N
XLogP3.22
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide with MolForge

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 1202069
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dichlorophenyl)benzamide
CID 38096110
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 26915695
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286
N-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921468
N-(2-acetylphenyl)-3-(4-benzylpiperazin-1-yl)sulfonylbenzamide
CID 42993180
methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 55413124
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 43924856
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385878
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide
CID 43922873
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (CID 42991798) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is O=C(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The InChIKey is MNUBWUNTBLUPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c30-26(27-22-9-10-24-25(18-22)34-16-15-33-24)21-7-4-8-23(17-21)35(31,32)29-13-11-28(12-14-29)19-20-5-2-1-3-6-20/h1-10,17-18H,11-16,19H2,(H,27,30).
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide has a molecular weight of 493.59 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is sourced from PubChem (CID 42991798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).