N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide

C16H14FN3O6S — CID 9400374

IUPACN-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1ccc(F)cc1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14FN3O6S/c17-11-2-4-12(5-3-11)27(23,24)18-8-15(21)19-20-16(22)10-1-6-13-14(7-10)26-9-25-13/h1-7,18H,8-9H2,(H,19,21)(H,20,22)
InChIKeyMFTHBHFAEVDZBM-UHFFFAOYSA-N
MW395.37 g/mol
LogP0.29
Rot. Bonds5

About N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide

N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide (PubChem CID 9400374) has the molecular formula C16H14FN3O6S and a molecular weight of 395.37 g/mol. Its IUPAC name is N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide
PubChem CID9400374
Molecular FormulaC16H14FN3O6S
Molecular Weight395.37 g/mol
Exact Mass395.06
IUPAC NameN-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1ccc(F)cc1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14FN3O6S/c17-11-2-4-12(5-3-11)27(23,24)18-8-15(21)19-20-16(22)10-1-6-13-14(7-10)26-9-25-13/h1-7,18H,8-9H2,(H,19,21)(H,20,22)
InChIKeyMFTHBHFAEVDZBM-UHFFFAOYSA-N
XLogP0.29
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 3311691
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N'-(3,4-difluorophenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
CID 8523745
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 4789720
4-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethoxy]benzenesulfonamide
CID 47091237
4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 18159216
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 47039467
N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 55454890
2-(1,3-benzodioxol-5-ylsulfonylamino)acetate
CID 7744996
N-[2-(benzenesulfonamido)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108574611

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide (CID 9400374) is N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide is O=C(CNS(=O)(=O)c1ccc(F)cc1)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
The InChIKey is MFTHBHFAEVDZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O6S/c17-11-2-4-12(5-3-11)27(23,24)18-8-15(21)19-20-16(22)10-1-6-13-14(7-10)26-9-25-13/h1-7,18H,8-9H2,(H,19,21)(H,20,22).
What are the key properties of N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide has a molecular weight of 395.37 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 9400374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).