2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide

C17H15F3N2O5S — CID 26943463

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H15F3N2O5S/c18-11-3-4-12(17(20)16(11)19)22-15(23)9-21-28(24,25)10-2-5-13-14(8-10)27-7-1-6-26-13/h2-5,8,21H,1,6-7,9H2,(H,22,23)
InChIKeyMKUAFPDRPJKIOV-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.18
Rot. Bonds5

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 26943463) has the molecular formula C17H15F3N2O5S and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID26943463
Molecular FormulaC17H15F3N2O5S
Molecular Weight416.38 g/mol
Exact Mass416.07
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H15F3N2O5S/c18-11-3-4-12(17(20)16(11)19)22-15(23)9-21-28(24,25)10-2-5-13-14(8-10)27-7-1-6-26-13/h2-5,8,21H,1,6-7,9H2,(H,22,23)
InChIKeyMKUAFPDRPJKIOV-UHFFFAOYSA-N
XLogP2.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide 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

2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 113002239
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9171843
N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)acetamide
CID 68566142
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylacetamide
CID 9302237
N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)acetamide
CID 110370505
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-methoxyphenyl)acetamide
CID 112998596
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,4-trifluoroanilino)acetamide
CID 30717019
N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide
CID 46535085
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-fluorophenyl]acetamide
CID 55558783
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349157
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)acetamide
CID 112999264

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide (CID 26943463) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide is O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is MKUAFPDRPJKIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5S/c18-11-3-4-12(17(20)16(11)19)22-15(23)9-21-28(24,25)10-2-5-13-14(8-10)27-7-1-6-26-13/h2-5,8,21H,1,6-7,9H2,(H,22,23).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 416.38 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 26943463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).