4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide

C24H32N4O5S — CID 55656593

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
SMILESCN1CCN(CCCCNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CC1
InChIInChI=1S/C24H32N4O5S/c1-27-12-14-28(15-13-27)11-3-2-10-25-24(29)19-4-6-20(7-5-19)26-34(30,31)21-8-9-22-23(18-21)33-17-16-32-22/h4-9,18,26H,2-3,10-17H2,1H3,(H,25,29)
InChIKeyGMUBLNIZAVKMPZ-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.02
Rot. Bonds9

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide (PubChem CID 55656593) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
PubChem CID55656593
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
SMILESCN1CCN(CCCCNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CC1
InChIInChI=1S/C24H32N4O5S/c1-27-12-14-28(15-13-27)11-3-2-10-25-24(29)19-4-6-20(7-5-19)26-34(30,31)21-8-9-22-23(18-21)33-17-16-32-22/h4-9,18,26H,2-3,10-17H2,1H3,(H,25,29)
InChIKeyGMUBLNIZAVKMPZ-UHFFFAOYSA-N
XLogP2.02
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
N-(cyclopropylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 46531385
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide
CID 43064921
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
4-(dimethylsulfamoyl)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656823
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
CID 55660292
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 55947980
3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656521
4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide
CID 109058656
1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea
CID 2119202
N-[4-(4-methylpiperazin-1-yl)butyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55656712
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346325

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide (CID 55656593) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide is CN1CCN(CCCCNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide?
The InChIKey is GMUBLNIZAVKMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-27-12-14-28(15-13-27)11-3-2-10-25-24(29)19-4-6-20(7-5-19)26-34(30,31)21-8-9-22-23(18-21)33-17-16-32-22/h4-9,18,26H,2-3,10-17H2,1H3,(H,25,29).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide has a molecular weight of 488.61 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide is sourced from PubChem (CID 55656593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).