N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C22H26FN3O7S — CID 32686477

IUPACN-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H26FN3O7S/c1-15(33-17-7-5-16(23)6-8-17)22(28)26-25-21(27)4-2-11-24-34(29,30)18-9-10-19-20(14-18)32-13-3-12-31-19/h5-10,14-15,24H,2-4,11-13H2,1H3,(H,25,27)(H,26,28)/t15-/m1/s1
InChIKeyPYZIXKSNLKCWJB-OAHLLOKOSA-N
MW495.53 g/mol
LogP1.66
Rot. Bonds9

About N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 32686477) has the molecular formula C22H26FN3O7S and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID32686477
Molecular FormulaC22H26FN3O7S
Molecular Weight495.53 g/mol
Exact Mass495.15
IUPAC NameN-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H26FN3O7S/c1-15(33-17-7-5-16(23)6-8-17)22(28)26-25-21(27)4-2-11-24-34(29,30)18-9-10-19-20(14-18)32-13-3-12-31-19/h5-10,14-15,24H,2-4,11-13H2,1H3,(H,25,27)(H,26,28)/t15-/m1/s1
InChIKeyPYZIXKSNLKCWJB-OAHLLOKOSA-N
XLogP1.66
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988320
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide
CID 55463644
N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 18288057
N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 32790776
N-[2-[2-[2-(4-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 24638338
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-methyl-4-propan-2-yloxyphenyl)hexanamide
CID 55945947
N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42924057
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
CID 43022125
(2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
CID 30804445
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918
4-cyclohexyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]butanehydrazide
CID 7965238

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 32686477) is N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is PYZIXKSNLKCWJB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26FN3O7S/c1-15(33-17-7-5-16(23)6-8-17)22(28)26-25-21(27)4-2-11-24-34(29,30)18-9-10-19-20(14-18)32-13-3-12-31-19/h5-10,14-15,24H,2-4,11-13H2,1H3,(H,25,27)(H,26,28)/t15-/m1/s1.
What are the key properties of N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 495.53 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 32686477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).