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

C18H19N3O6S — CID 9400978

IUPACN-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19N3O6S/c1-12-2-5-14(6-3-12)28(24,25)19-9-8-17(22)20-21-18(23)13-4-7-15-16(10-13)27-11-26-15/h2-7,10,19H,8-9,11H2,1H3,(H,20,22)(H,21,23)
InChIKeyMXUSWIGNDWYGKY-UHFFFAOYSA-N
MW405.43 g/mol
LogP0.85
Rot. Bonds6

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

N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide (PubChem CID 9400978) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
PubChem CID9400978
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameN-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19N3O6S/c1-12-2-5-14(6-3-12)28(24,25)19-9-8-17(22)20-21-18(23)13-4-7-15-16(10-13)27-11-26-15/h2-7,10,19H,8-9,11H2,1H3,(H,20,22)(H,21,23)
InChIKeyMXUSWIGNDWYGKY-UHFFFAOYSA-N
XLogP0.85
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 50.85
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-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 55454890
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 9400374
N-[3-[2-(4-bromobenzoyl)hydrazinyl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 24640863
N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9084711
4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 18159216
N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 2186552
N-[2-(benzenesulfonamido)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108574611
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 4789099
N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542
N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 18106344
N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 47039467
N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55772952

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide (CID 9400978) is N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide?
The InChIKey is MXUSWIGNDWYGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-12-2-5-14(6-3-12)28(24,25)19-9-8-17(22)20-21-18(23)13-4-7-15-16(10-13)27-11-26-15/h2-7,10,19H,8-9,11H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide?
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide has a molecular weight of 405.43 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 9400978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).