4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide

C25H33N3O5S — CID 55947980

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
SMILESCC(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)CN1CCCCC1
InChIInChI=1S/C25H33N3O5S/c1-19(18-28-12-3-2-4-13-28)17-26-25(29)20-6-8-21(9-7-20)27-34(30,31)22-10-11-23-24(16-22)33-15-5-14-32-23/h6-11,16,19,27H,2-5,12-15,17-18H2,1H3,(H,26,29)
InChIKeyVWFVTQGPXKBIDX-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.50
Rot. Bonds8

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide (PubChem CID 55947980) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
PubChem CID55947980
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
SMILESCC(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)CN1CCCCC1
InChIInChI=1S/C25H33N3O5S/c1-19(18-28-12-3-2-4-13-28)17-26-25(29)20-6-8-21(9-7-20)27-34(30,31)22-10-11-23-24(16-22)33-15-5-14-32-23/h6-11,16,19,27H,2-5,12-15,17-18H2,1H3,(H,26,29)
InChIKeyVWFVTQGPXKBIDX-UHFFFAOYSA-N
XLogP3.50
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide 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

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide
CID 43064921
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide
CID 55721161
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656593
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 25353255
N-(cyclopropylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 46531385
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40927940
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318
1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea
CID 2119202
[(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451695

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide (CID 55947980) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide is CC(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)CN1CCCCC1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide?
The InChIKey is VWFVTQGPXKBIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-19(18-28-12-3-2-4-13-28)17-26-25(29)20-6-8-21(9-7-20)27-34(30,31)22-10-11-23-24(16-22)33-15-5-14-32-23/h6-11,16,19,27H,2-5,12-15,17-18H2,1H3,(H,26,29).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide has a molecular weight of 487.62 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide is sourced from PubChem (CID 55947980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).