N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C22H27N3O8S — CID 42924057

IUPACN-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCOc1ccc(OC(C)C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H27N3O8S/c1-4-30-16-5-7-17(8-6-16)33-15(2)22(27)24-23-21(26)14-25(3)34(28,29)18-9-10-19-20(13-18)32-12-11-31-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyCUXKPCRIYTWLLT-UHFFFAOYSA-N
MW493.54 g/mol
LogP1.09
Rot. Bonds9

About N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 42924057) has the molecular formula C22H27N3O8S and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID42924057
Molecular FormulaC22H27N3O8S
Molecular Weight493.54 g/mol
Exact Mass493.15
IUPAC NameN-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCOc1ccc(OC(C)C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H27N3O8S/c1-4-30-16-5-7-17(8-6-16)33-15(2)22(27)24-23-21(26)14-25(3)34(28,29)18-9-10-19-20(13-18)32-12-11-31-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyCUXKPCRIYTWLLT-UHFFFAOYSA-N
XLogP1.09
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 32790776
N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9343683
N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 29375272
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethoxyphenoxy)propanoyl]-1H-pyrazole-4-carbohydrazide
CID 24595255
methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate
CID 97256622
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetic acid
CID 2893755
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 43046506
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-methoxyacetamide
CID 30797016
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 34061466
N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 32686477
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 27711716

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 42924057) is N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCOc1ccc(OC(C)C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is CUXKPCRIYTWLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O8S/c1-4-30-16-5-7-17(8-6-16)33-15(2)22(27)24-23-21(26)14-25(3)34(28,29)18-9-10-19-20(13-18)32-12-11-31-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 493.54 g/mol, XLogP of 1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 42924057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).