4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide

C17H17N3O6S — CID 18159216

IUPAC4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCC(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17N3O6S/c18-27(23,24)13-5-1-11(2-6-13)3-8-16(21)19-20-17(22)12-4-7-14-15(9-12)26-10-25-14/h1-2,4-7,9H,3,8,10H2,(H,19,21)(H,20,22)(H2,18,23,24)
InChIKeyLHMHVWJPIVTFIJ-UHFFFAOYSA-N
MW391.41 g/mol
LogP0.46
Rot. Bonds5

About 4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide

4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide (PubChem CID 18159216) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
PubChem CID18159216
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Name4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCC(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17N3O6S/c18-27(23,24)13-5-1-11(2-6-13)3-8-16(21)19-20-17(22)12-4-7-14-15(9-12)26-10-25-14/h1-2,4-7,9H,3,8,10H2,(H,19,21)(H,20,22)(H2,18,23,24)
InChIKeyLHMHVWJPIVTFIJ-UHFFFAOYSA-N
XLogP0.46
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 50.46
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

4-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethoxy]benzenesulfonamide
CID 47091237
N-(1,3-benzodioxol-5-yl)-3-(4-sulfamoylphenyl)propanamide
CID 27648509
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-sulfamoylphenyl)propanamide
CID 24539703
N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 55570568
2-(1,3-benzodioxol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 110767399
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]pyridine-4-carbohydrazide
CID 25295416
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide
CID 9084706
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 9400374
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55772952
N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 8624242

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide (CID 18159216) is 4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCC(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is LHMHVWJPIVTFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c18-27(23,24)13-5-1-11(2-6-13)3-8-16(21)19-20-17(22)12-4-7-14-15(9-12)26-10-25-14/h1-2,4-7,9H,3,8,10H2,(H,19,21)(H,20,22)(H2,18,23,24).
What are the key properties of 4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide?
4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 391.41 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 18159216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).