N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide

C16H17FN2O4S — CID 155019251

IUPACN'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide
SMILESO=S(=O)(NNCc1ccccc1F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H17FN2O4S/c17-14-5-2-1-4-12(14)11-18-19-24(20,21)13-6-7-15-16(10-13)23-9-3-8-22-15/h1-2,4-7,10,18-19H,3,8-9,11H2
InChIKeyGRQPOMLDHVFRRZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.97
Rot. Bonds5

About N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide

N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide (PubChem CID 155019251) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide.

Molecular Properties

Compound NameN'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide
PubChem CID155019251
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC NameN'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide
SMILESO=S(=O)(NNCc1ccccc1F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H17FN2O4S/c17-14-5-2-1-4-12(14)11-18-19-24(20,21)13-6-7-15-16(10-13)23-9-3-8-22-15/h1-2,4-7,10,18-19H,3,8-9,11H2
InChIKeyGRQPOMLDHVFRRZ-UHFFFAOYSA-N
XLogP1.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide
CID 8523930
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391555
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9302037
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-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 55381565
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 55866003
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-hydroxybenzohydrazide
CID 8511209
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylbenzamide
CID 55976656
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 56796477
N-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16836899

Frequently Asked Questions

What is the IUPAC name of N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide?
The IUPAC name of N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide (CID 155019251) is N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide.
What is the SMILES notation for N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide?
The canonical SMILES for N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide is O=S(=O)(NNCc1ccccc1F)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide?
The InChIKey is GRQPOMLDHVFRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S/c17-14-5-2-1-4-12(14)11-18-19-24(20,21)13-6-7-15-16(10-13)23-9-3-8-22-15/h1-2,4-7,10,18-19H,3,8-9,11H2.
What are the key properties of N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide?
N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide has a molecular weight of 352.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide is sourced from PubChem (CID 155019251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).