N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide

C21H26N2O5S — CID 25469711

IUPACN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H26N2O5S/c1-2-3-4-6-21(24)22-16-7-9-17(10-8-16)23-29(25,26)18-11-12-19-20(15-18)28-14-5-13-27-19/h7-12,15,23H,2-6,13-14H2,1H3,(H,22,24)
InChIKeyNBTBXHRUSNOHMJ-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.17
Rot. Bonds8

About N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide

N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide (PubChem CID 25469711) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
PubChem CID25469711
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H26N2O5S/c1-2-3-4-6-21(24)22-16-7-9-17(10-8-16)23-29(25,26)18-11-12-19-20(15-18)28-14-5-13-27-19/h7-12,15,23H,2-6,13-14H2,1H3,(H,22,24)
InChIKeyNBTBXHRUSNOHMJ-UHFFFAOYSA-N
XLogP4.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide 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

3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanamide
CID 75403977
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea
CID 8603787
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide
CID 55895903
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
CID 9330132
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea
CID 8603795
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide (CID 25469711) is N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide is CCCCCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide?
The InChIKey is NBTBXHRUSNOHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-2-3-4-6-21(24)22-16-7-9-17(10-8-16)23-29(25,26)18-11-12-19-20(15-18)28-14-5-13-27-19/h7-12,15,23H,2-6,13-14H2,1H3,(H,22,24).
What are the key properties of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide?
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide has a molecular weight of 418.52 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide is sourced from PubChem (CID 25469711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).