N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H18BrN3O6S — CID 24640863

IUPACN-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O6S/c19-13-3-1-12(2-4-13)18(24)22-21-17(23)7-8-20-29(25,26)14-5-6-15-16(11-14)28-10-9-27-15/h1-6,11,20H,7-10H2,(H,21,23)(H,22,24)
InChIKeyNDKCINIRFCSGIJ-UHFFFAOYSA-N
MW484.33 g/mol
LogP1.35
Rot. Bonds6

About N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 24640863) has the molecular formula C18H18BrN3O6S and a molecular weight of 484.33 g/mol. Its IUPAC name is N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID24640863
Molecular FormulaC18H18BrN3O6S
Molecular Weight484.33 g/mol
Exact Mass483.01
IUPAC NameN-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O6S/c19-13-3-1-12(2-4-13)18(24)22-21-17(23)7-8-20-29(25,26)14-5-6-15-16(11-14)28-10-9-27-15/h1-6,11,20H,7-10H2,(H,21,23)(H,22,24)
InChIKeyNDKCINIRFCSGIJ-UHFFFAOYSA-N
XLogP1.35
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide 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

N-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 55454890
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide
CID 3417972
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346325
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9495362
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-[4-oxo-4-[2-(pyrazine-2-carbonyl)hydrazinyl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 18288057
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylacetamide
CID 9302237
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918
N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 55570568

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 24640863) is N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is NDKCINIRFCSGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O6S/c19-13-3-1-12(2-4-13)18(24)22-21-17(23)7-8-20-29(25,26)14-5-6-15-16(11-14)28-10-9-27-15/h1-6,11,20H,7-10H2,(H,21,23)(H,22,24).
What are the key properties of N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 484.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 24640863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).