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

C19H20F2N2O6S — CID 25477627

IUPAC(2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H20F2N2O6S/c1-12(18(24)22-13-3-5-14(6-4-13)29-19(20)21)23-30(25,26)15-7-8-16-17(11-15)28-10-2-9-27-16/h3-8,11-12,19,23H,2,9-10H2,1H3,(H,22,24)/t12-/m1/s1
InChIKeyQGFRMOCTUVUZNS-GFCCVEGCSA-N
MW442.44 g/mol
LogP2.75
Rot. Bonds7

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

(2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (PubChem CID 25477627) has the molecular formula C19H20F2N2O6S and a molecular weight of 442.44 g/mol. Its IUPAC name is (2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
PubChem CID25477627
Molecular FormulaC19H20F2N2O6S
Molecular Weight442.44 g/mol
Exact Mass442.10
IUPAC Name(2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H20F2N2O6S/c1-12(18(24)22-13-3-5-14(6-4-13)29-19(20)21)23-30(25,26)15-7-8-16-17(11-15)28-10-2-9-27-16/h3-8,11-12,19,23H,2,9-10H2,1H3,(H,22,24)/t12-/m1/s1
InChIKeyQGFRMOCTUVUZNS-GFCCVEGCSA-N
XLogP2.75
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 55350091
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7453372
(2S)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
CID 119453171
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 42889912
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-propylpropanamide
CID 8800783
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2R)-2-(ethylamino)propyl]propanamide;hydrochloride
CID 120655290

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The IUPAC name of (2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (CID 25477627) is (2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.
What is the SMILES notation for (2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The canonical SMILES for (2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of (2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The InChIKey is QGFRMOCTUVUZNS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20F2N2O6S/c1-12(18(24)22-13-3-5-14(6-4-13)29-19(20)21)23-30(25,26)15-7-8-16-17(11-15)28-10-2-9-27-16/h3-8,11-12,19,23H,2,9-10H2,1H3,(H,22,24)/t12-/m1/s1.
What are the key properties of (2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
(2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide has a molecular weight of 442.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is sourced from PubChem (CID 25477627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).