3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide

C21H25FN2O5S2 — CID 55381565

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCSCc1ccccc1F
InChIInChI=1S/C21H25FN2O5S2/c22-18-5-2-1-4-16(18)15-30-13-10-23-21(25)8-9-24-31(26,27)17-6-7-19-20(14-17)29-12-3-11-28-19/h1-2,4-7,14,24H,3,8-13,15H2,(H,23,25)
InChIKeyZVMAUVPOJQPTER-UHFFFAOYSA-N
MW468.57 g/mol
LogP2.70
Rot. Bonds10

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide (PubChem CID 55381565) has the molecular formula C21H25FN2O5S2 and a molecular weight of 468.57 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
PubChem CID55381565
Molecular FormulaC21H25FN2O5S2
Molecular Weight468.57 g/mol
Exact Mass468.12
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCSCc1ccccc1F
InChIInChI=1S/C21H25FN2O5S2/c22-18-5-2-1-4-16(18)15-30-13-10-23-21(25)8-9-24-31(26,27)17-6-7-19-20(14-17)29-12-3-11-28-19/h1-2,4-7,14,24H,3,8-13,15H2,(H,23,25)
InChIKeyZVMAUVPOJQPTER-UHFFFAOYSA-N
XLogP2.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide 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

N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide
CID 55437911
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 55866003
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55350530
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344
N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide
CID 155019251
3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 24547426
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119534719
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55349129
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 24644388
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
CID 55853726
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide (CID 55381565) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCSCc1ccccc1F.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide?
The InChIKey is ZVMAUVPOJQPTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S2/c22-18-5-2-1-4-16(18)15-30-13-10-23-21(25)8-9-24-31(26,27)17-6-7-19-20(14-17)29-12-3-11-28-19/h1-2,4-7,14,24H,3,8-13,15H2,(H,23,25).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide has a molecular weight of 468.57 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide is sourced from PubChem (CID 55381565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).