N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide

C21H21N3O6S — CID 55687381

IUPACN-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O6S/c25-20(22-23-21(26)15-4-9-18-19(13-15)30-12-11-29-18)10-3-14-1-7-17(8-2-14)31(27,28)24-16-5-6-16/h1-4,7-10,13,16,24H,5-6,11-12H2,(H,22,25)(H,23,26)/b10-3+
InChIKeyQXJYSWCBAZJMLK-XCVCLJGOSA-N
MW443.48 g/mol
LogP1.37
Rot. Bonds6

About N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide

N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide (PubChem CID 55687381) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide
PubChem CID55687381
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC NameN-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O6S/c25-20(22-23-21(26)15-4-9-18-19(13-15)30-12-11-29-18)10-3-14-1-7-17(8-2-14)31(27,28)24-16-5-6-16/h1-4,7-10,13,16,24H,5-6,11-12H2,(H,22,25)(H,23,26)/b10-3+
InChIKeyQXJYSWCBAZJMLK-XCVCLJGOSA-N
XLogP1.37
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 55570568
N'-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzohydrazide
CID 9414776
N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide
CID 55455159
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide
CID 75363379
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 26798718
N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
CID 56547389
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
4-[[[(E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 39412399
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55461391

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide (CID 55687381) is N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide is O=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide?
The InChIKey is QXJYSWCBAZJMLK-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H21N3O6S/c25-20(22-23-21(26)15-4-9-18-19(13-15)30-12-11-29-18)10-3-14-1-7-17(8-2-14)31(27,28)24-16-5-6-16/h1-4,7-10,13,16,24H,5-6,11-12H2,(H,22,25)(H,23,26)/b10-3+.
What are the key properties of N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide?
N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide has a molecular weight of 443.48 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 55687381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).